REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mcm_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMVQYIIGIG TNSGFTIENI HLAITALESQ QNIRIIRKAS LYSSKAVXXX DATA SEQUENCE XXXXXXXIRF LNTAVKISSS LKPDELLVLL KDIELKIXXX XXXXXXXXRV DATA SEQUENCE IDLDILAAED LILETDKLTI PHKELINRSF ALAPLLELSK GWHHPKYVEW DATA SEQUENCE DLNIRLKELG XIVKLKQTLA NTIRMGIVNL SNQSXSDGNF DDNQRKLNLD DATA SEQUENCE ELIQSGAEII DIGAESTXXX XKPISIEEEF NKLNEFLEYF KSQLANLIYK DATA SEQUENCE PLVSIDTRKL EVMQKILAKH HDIIWMINDV ECNNIEQKAQ LIAKYNKKYV DATA SEQUENCE IIHNXXXXXX XXXXXXXXXX DNVCDYIEQK KQILLKHGIA QQNIYFDIGF DATA SEQUENCE GXXXXXXXXX XXXENIIEIK RRLELKALVG HSRKPSVLGL TKDSNLATLD DATA SEQUENCE RATRELSRKL EKLDIDIIRV HKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.346 175.328 0.030 0.000 0.993 0 H CA 0.000 56.061 56.048 0.022 0.000 1.023 0 H CB 0.000 29.771 29.762 0.016 0.000 1.292 1 M N 2.348 121.777 119.600 -0.286 0.000 2.364 1 M HA 0.478 4.958 4.480 0.000 0.000 0.334 1 M C -0.799 175.262 176.300 -0.400 0.000 1.107 1 M CA -0.947 54.214 55.300 -0.232 0.000 0.988 1 M CB 1.724 34.266 32.600 -0.097 0.000 1.673 1 M HN 0.268 nan 8.290 nan 0.000 0.441 2 V N 2.266 122.065 119.914 -0.192 0.000 2.628 2 V HA 0.348 4.468 4.120 0.000 0.000 0.306 2 V C -0.334 175.622 176.094 -0.230 0.000 1.045 2 V CA -0.774 61.361 62.300 -0.275 0.000 0.905 2 V CB 2.201 33.813 31.823 -0.352 0.000 0.997 2 V HN 0.850 nan 8.190 nan 0.000 0.436 3 Q N 2.770 122.402 119.800 -0.280 0.000 2.349 3 Q HA 0.443 4.783 4.340 0.000 0.000 0.254 3 Q C -1.749 174.106 176.000 -0.241 0.000 0.980 3 Q CA -0.175 55.532 55.803 -0.161 0.000 0.924 3 Q CB 0.666 29.337 28.738 -0.111 0.000 1.209 3 Q HN 0.676 nan 8.270 nan 0.000 0.445 4 Y N 2.969 123.229 120.300 -0.067 0.000 2.420 4 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 4 Y C 0.056 175.892 175.900 -0.106 0.000 1.094 4 Y CA -1.090 56.961 58.100 -0.082 0.000 1.126 4 Y CB 1.334 39.757 38.460 -0.061 0.000 1.217 4 Y HN 0.433 nan 8.280 nan 0.000 0.462 5 I N 4.974 125.546 120.570 0.005 0.000 2.339 5 I HA 0.254 4.425 4.170 0.000 0.000 0.290 5 I C -0.746 175.344 176.117 -0.045 0.000 0.994 5 I CA -0.550 60.705 61.300 -0.075 0.000 1.191 5 I CB 1.045 38.911 38.000 -0.223 0.000 1.343 5 I HN 0.428 nan 8.210 nan 0.000 0.458 6 I N 5.252 125.802 120.570 -0.034 0.000 2.339 6 I HA 0.340 4.510 4.170 0.000 0.000 0.290 6 I C 0.847 176.936 176.117 -0.047 0.000 0.994 6 I CA -0.267 61.012 61.300 -0.035 0.000 1.191 6 I CB 1.301 39.285 38.000 -0.026 0.000 1.343 6 I HN 0.542 nan 8.210 nan 0.000 0.458 7 G N 7.215 115.979 108.800 -0.060 0.000 2.372 7 G HA2 0.643 4.603 3.960 0.000 0.000 0.283 7 G HA3 0.643 4.603 3.960 0.000 0.000 0.283 7 G C -0.453 174.438 174.900 -0.014 0.000 1.177 7 G CA -0.332 44.737 45.100 -0.052 0.000 0.842 7 G HN 0.539 nan 8.290 nan 0.000 0.503 8 I N 1.844 122.423 120.570 0.015 0.000 2.478 8 I HA 0.525 4.695 4.170 0.000 0.000 0.287 8 I C 0.401 176.557 176.117 0.065 0.000 1.042 8 I CA -0.641 60.679 61.300 0.032 0.000 1.067 8 I CB 2.322 40.334 38.000 0.021 0.000 1.233 8 I HN 0.620 nan 8.210 nan 0.000 0.431 9 G N 2.637 111.488 108.800 0.085 0.000 2.563 9 G HA2 0.731 4.692 3.960 0.000 0.000 0.302 9 G HA3 0.731 4.692 3.960 0.000 0.000 0.302 9 G C -1.378 173.618 174.900 0.158 0.000 1.301 9 G CA -0.535 44.650 45.100 0.142 0.000 0.965 9 G HN 0.436 nan 8.290 nan 0.000 0.480 10 T N -0.782 113.860 114.554 0.147 0.000 2.932 10 T HA 0.488 4.838 4.350 0.000 0.000 0.318 10 T C -1.029 173.480 174.700 -0.319 0.000 1.265 10 T CA -0.647 61.436 62.100 -0.029 0.000 1.036 10 T CB 1.487 70.340 68.868 -0.025 0.000 1.209 10 T HN 0.921 nan 8.240 nan 0.000 0.484 11 N N 1.259 119.611 118.700 -0.580 0.000 2.545 11 N HA 0.224 4.964 4.740 0.000 0.000 0.283 11 N C -0.922 174.332 175.510 -0.427 0.000 1.596 11 N CA -0.384 52.244 53.050 -0.703 0.000 0.862 11 N CB 0.355 37.988 38.487 -1.423 0.000 1.422 11 N HN 0.616 nan 8.380 nan 0.000 0.489 12 S N -2.206 113.328 115.700 -0.277 0.000 2.579 12 S HA 0.864 5.334 4.470 0.000 0.000 0.272 12 S C 0.518 175.009 174.600 -0.181 0.000 1.141 12 S CA -0.204 57.869 58.200 -0.212 0.000 0.843 12 S CB 1.920 65.014 63.200 -0.177 0.000 1.122 12 S HN 0.787 nan 8.310 nan 0.000 0.468 13 G N 1.112 109.776 108.800 -0.227 0.000 2.566 13 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 13 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 13 G C -0.530 174.203 174.900 -0.278 0.000 1.225 13 G CA 0.045 44.932 45.100 -0.355 0.000 0.966 13 G HN 1.041 nan 8.290 nan 0.000 0.560 14 F N 2.527 122.472 119.950 -0.009 0.000 2.377 14 F HA 0.363 4.890 4.527 0.000 0.000 0.360 14 F C 2.155 177.921 175.800 -0.056 0.000 1.147 14 F CA -0.027 57.946 58.000 -0.045 0.000 1.170 14 F CB 1.085 40.080 39.000 -0.008 0.000 1.339 14 F HN 0.694 nan 8.300 nan 0.000 0.552 15 T N 0.017 114.614 114.554 0.073 0.000 2.674 15 T HA -0.241 4.109 4.350 0.000 0.000 0.265 15 T C 1.950 176.699 174.700 0.083 0.000 1.039 15 T CA 1.043 63.161 62.100 0.029 0.000 1.150 15 T CB -0.276 68.573 68.868 -0.032 0.000 0.864 15 T HN 0.605 nan 8.240 nan 0.000 0.427 16 I N 1.490 122.137 120.570 0.128 0.000 2.286 16 I HA -0.169 4.001 4.170 0.000 0.000 0.248 16 I C 2.871 179.069 176.117 0.135 0.000 1.115 16 I CA 1.850 63.229 61.300 0.131 0.000 1.392 16 I CB -0.271 37.839 38.000 0.183 0.000 1.065 16 I HN 0.442 nan 8.210 nan 0.000 0.418 17 E N 0.710 120.973 120.200 0.105 0.000 2.118 17 E HA -0.276 4.074 4.350 0.000 0.000 0.195 17 E C 1.783 178.487 176.600 0.174 0.000 0.992 17 E CA 1.500 57.989 56.400 0.148 0.000 0.804 17 E CB -0.008 29.773 29.700 0.135 0.000 0.741 17 E HN 0.531 nan 8.360 nan 0.000 0.458 18 N N 0.717 119.501 118.700 0.139 0.000 2.166 18 N HA -0.144 4.596 4.740 0.000 0.000 0.186 18 N C 1.998 177.559 175.510 0.085 0.000 1.019 18 N CA 1.215 54.329 53.050 0.107 0.000 0.856 18 N CB -0.205 38.324 38.487 0.069 0.000 0.993 18 N HN 0.341 nan 8.380 nan 0.000 0.426 19 I N 0.706 121.312 120.570 0.059 0.000 2.163 19 I HA -0.246 3.924 4.170 0.000 0.000 0.240 19 I C 2.158 178.281 176.117 0.009 0.000 1.081 19 I CA 1.125 62.430 61.300 0.007 0.000 1.353 19 I CB -0.700 37.269 38.000 -0.052 0.000 1.054 19 I HN 0.215 nan 8.210 nan 0.000 0.407 20 H N 1.167 120.266 119.070 0.047 0.000 2.352 20 H HA -0.109 4.447 4.556 0.000 0.000 0.299 20 H C 2.501 177.862 175.328 0.055 0.000 1.097 20 H CA 1.414 57.490 56.048 0.047 0.000 1.311 20 H CB -0.258 29.533 29.762 0.048 0.000 1.377 20 H HN 0.319 nan 8.280 nan 0.000 0.504 21 L N 0.093 121.434 121.223 0.197 0.000 2.042 21 L HA -0.202 4.138 4.340 0.000 0.000 0.210 21 L C 2.899 179.826 176.870 0.095 0.000 1.076 21 L CA 1.073 55.995 54.840 0.136 0.000 0.749 21 L CB -0.563 41.575 42.059 0.132 0.000 0.893 21 L HN 0.233 nan 8.230 nan 0.000 0.432 22 A N 0.123 122.989 122.820 0.078 0.000 1.898 22 A HA -0.160 4.160 4.320 0.000 0.000 0.216 22 A C 2.190 179.800 177.584 0.043 0.000 1.181 22 A CA 1.370 53.438 52.037 0.051 0.000 0.620 22 A CB -0.519 18.504 19.000 0.038 0.000 0.819 22 A HN 0.339 nan 8.150 nan 0.000 0.442 23 I N -0.779 119.820 120.570 0.049 0.000 2.163 23 I HA -0.219 3.952 4.170 0.000 0.000 0.240 23 I C 2.623 178.775 176.117 0.058 0.000 1.081 23 I CA 1.756 63.083 61.300 0.045 0.000 1.353 23 I CB -0.817 37.209 38.000 0.044 0.000 1.054 23 I HN 0.232 nan 8.210 nan 0.000 0.407 24 T N 0.959 115.563 114.554 0.083 0.000 2.685 24 T HA -0.275 4.075 4.350 0.000 0.000 0.268 24 T C 1.971 176.702 174.700 0.052 0.000 1.034 24 T CA 1.733 63.876 62.100 0.072 0.000 1.149 24 T CB -0.377 68.542 68.868 0.085 0.000 0.860 24 T HN 0.520 nan 8.240 nan 0.000 0.449 25 A N 0.785 123.635 122.820 0.049 0.000 1.902 25 A HA 0.009 4.329 4.320 0.000 0.000 0.217 25 A C 2.316 179.913 177.584 0.023 0.000 1.181 25 A CA 1.206 53.264 52.037 0.035 0.000 0.623 25 A CB -0.746 18.275 19.000 0.034 0.000 0.818 25 A HN 0.489 nan 8.150 nan 0.000 0.443 26 L N -1.026 120.209 121.223 0.020 0.000 1.994 26 L HA -0.207 4.133 4.340 0.000 0.000 0.208 26 L C 2.684 179.561 176.870 0.012 0.000 1.071 26 L CA 1.919 56.764 54.840 0.007 0.000 0.745 26 L CB -0.560 41.500 42.059 0.003 0.000 0.892 26 L HN 0.582 nan 8.230 nan 0.000 0.431 27 E N 0.255 120.468 120.200 0.023 0.000 2.118 27 E HA -0.263 4.087 4.350 0.000 0.000 0.195 27 E C 2.193 178.806 176.600 0.023 0.000 0.992 27 E CA 1.591 58.006 56.400 0.025 0.000 0.804 27 E CB 0.032 29.752 29.700 0.034 0.000 0.741 27 E HN 0.521 nan 8.360 nan 0.000 0.458 28 S N 0.323 116.037 115.700 0.024 0.000 2.419 28 S HA -0.172 4.298 4.470 0.000 0.000 0.235 28 S C 0.850 175.459 174.600 0.016 0.000 1.019 28 S CA 0.481 58.694 58.200 0.021 0.000 0.982 28 S CB -0.221 62.993 63.200 0.023 0.000 0.789 28 S HN 0.156 nan 8.310 nan 0.000 0.490 29 Q N 1.392 121.198 119.800 0.011 0.000 2.337 29 Q HA 0.226 4.566 4.340 0.000 0.000 0.270 29 Q C 0.902 176.908 176.000 0.010 0.000 1.002 29 Q CA -0.033 55.775 55.803 0.007 0.000 0.888 29 Q CB 0.399 29.137 28.738 -0.001 0.000 1.222 29 Q HN 0.466 nan 8.270 nan 0.000 0.400 30 Q N 1.498 121.305 119.800 0.011 0.000 2.369 30 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 30 Q C 0.535 176.545 176.000 0.016 0.000 0.963 30 Q CA 0.730 56.541 55.803 0.014 0.000 0.894 30 Q CB 0.189 28.935 28.738 0.014 0.000 0.965 30 Q HN 0.636 nan 8.270 nan 0.000 0.475 31 N N -0.161 118.547 118.700 0.013 0.000 2.251 31 N HA 0.131 4.871 4.740 0.000 0.000 0.217 31 N C -0.113 175.407 175.510 0.017 0.000 1.124 31 N CA 0.024 53.084 53.050 0.017 0.000 0.843 31 N CB 0.360 38.857 38.487 0.016 0.000 1.024 31 N HN 0.083 nan 8.380 nan 0.000 0.501 32 I N 0.081 120.659 120.570 0.014 0.000 2.498 32 I HA 0.350 4.520 4.170 0.000 0.000 0.290 32 I C -0.321 175.808 176.117 0.021 0.000 1.032 32 I CA -0.846 60.463 61.300 0.015 0.000 1.073 32 I CB 2.467 40.468 38.000 0.002 0.000 1.251 32 I HN -0.077 nan 8.210 nan 0.000 0.426 33 R N 6.547 127.063 120.500 0.027 0.000 2.562 33 R HA 0.546 4.886 4.340 0.000 0.000 0.298 33 R C -1.149 175.166 176.300 0.026 0.000 0.961 33 R CA -0.764 55.352 56.100 0.026 0.000 0.881 33 R CB 1.801 32.117 30.300 0.026 0.000 1.159 33 R HN 0.535 nan 8.270 nan 0.000 0.450 34 I N 7.096 127.681 120.570 0.024 0.000 2.291 34 I HA 0.077 4.247 4.170 0.000 0.000 0.292 34 I C 1.426 177.556 176.117 0.022 0.000 1.064 34 I CA 0.037 61.351 61.300 0.023 0.000 1.269 34 I CB 1.026 39.042 38.000 0.026 0.000 1.418 34 I HN 0.690 nan 8.210 nan 0.000 0.485 35 I N 5.176 125.757 120.570 0.019 0.000 2.296 35 I HA 0.033 4.203 4.170 0.000 0.000 0.242 35 I C 1.186 177.312 176.117 0.014 0.000 1.087 35 I CA 0.798 62.108 61.300 0.016 0.000 1.393 35 I CB 0.076 38.083 38.000 0.012 0.000 1.093 35 I HN 0.534 nan 8.210 nan 0.000 0.421 36 R N 0.810 121.317 120.500 0.011 0.000 2.629 36 R HA 0.362 4.703 4.340 0.000 0.000 0.266 36 R C -1.542 174.762 176.300 0.007 0.000 1.051 36 R CA -0.666 55.440 56.100 0.010 0.000 0.895 36 R CB 2.075 32.380 30.300 0.008 0.000 1.246 36 R HN -0.039 nan 8.270 nan 0.000 0.459 37 K N 1.563 121.969 120.400 0.009 0.000 2.159 37 K HA 0.520 4.840 4.320 0.000 0.000 0.266 37 K C -0.180 176.426 176.600 0.011 0.000 0.975 37 K CA -0.505 55.785 56.287 0.005 0.000 0.865 37 K CB 1.949 34.448 32.500 -0.002 0.000 1.087 37 K HN 0.608 nan 8.250 nan 0.000 0.446 38 A N 1.928 124.764 122.820 0.025 0.000 2.249 38 A HA 0.360 4.680 4.320 0.000 0.000 0.281 38 A C 0.129 177.743 177.584 0.050 0.000 1.127 38 A CA -0.352 51.724 52.037 0.066 0.000 0.833 38 A CB 0.392 19.465 19.000 0.120 0.000 1.140 38 A HN 0.682 nan 8.150 nan 0.000 0.502 39 S N -1.341 114.398 115.700 0.064 0.000 2.626 39 S HA 0.430 4.900 4.470 0.000 0.000 0.257 39 S C -0.010 174.505 174.600 -0.142 0.000 1.288 39 S CA -0.280 57.846 58.200 -0.123 0.000 0.980 39 S CB 0.121 63.122 63.200 -0.331 0.000 0.975 39 S HN 0.442 nan 8.310 nan 0.000 0.577 40 L N 1.497 122.553 121.223 -0.278 0.000 2.312 40 L HA 0.462 4.802 4.340 0.000 0.000 0.281 40 L C -1.282 175.384 176.870 -0.339 0.000 1.070 40 L CA -0.362 54.374 54.840 -0.174 0.000 0.805 40 L CB 0.394 42.356 42.059 -0.162 0.000 1.174 40 L HN 0.610 nan 8.230 nan 0.000 0.434 41 Y N 0.807 121.118 120.300 0.018 0.000 2.462 41 Y HA 0.395 4.945 4.550 0.000 0.000 0.346 41 Y C 0.163 176.101 175.900 0.063 0.000 0.976 41 Y CA -0.629 57.496 58.100 0.042 0.000 1.044 41 Y CB 2.335 40.832 38.460 0.062 0.000 1.230 41 Y HN 0.456 nan 8.280 nan 0.000 0.455 42 S N 2.245 118.067 115.700 0.203 0.000 2.449 42 S HA 0.797 5.267 4.470 0.000 0.000 0.310 42 S C -0.853 173.833 174.600 0.144 0.000 1.096 42 S CA -0.430 57.861 58.200 0.152 0.000 1.095 42 S CB 0.345 63.614 63.200 0.115 0.000 1.007 42 S HN 0.709 nan 8.310 nan 0.000 0.474 43 S N 3.849 119.617 115.700 0.113 0.000 2.627 43 S HA 0.576 5.046 4.470 0.000 0.000 0.283 43 S C -1.001 173.644 174.600 0.075 0.000 1.127 43 S CA -1.060 57.189 58.200 0.082 0.000 0.863 43 S CB 1.297 64.527 63.200 0.050 0.000 1.121 43 S HN 0.771 nan 8.310 nan 0.000 0.479 44 K N 0.630 121.066 120.400 0.061 0.000 2.249 44 K HA 0.530 4.850 4.320 0.000 0.000 0.280 44 K C 0.005 176.659 176.600 0.090 0.000 1.033 44 K CA -0.454 55.872 56.287 0.066 0.000 0.946 44 K CB 0.757 33.285 32.500 0.046 0.000 1.005 44 K HN 0.846 nan 8.250 nan 0.000 0.469 45 A N 4.048 126.952 122.820 0.140 0.000 2.484 45 A HA 0.145 4.465 4.320 0.000 0.000 0.268 45 A C 0.367 178.007 177.584 0.093 0.000 1.114 45 A CA -0.409 51.746 52.037 0.198 0.000 0.780 45 A CB 0.045 19.135 19.000 0.151 0.000 1.061 45 A HN 0.582 nan 8.150 nan 0.000 0.505 58 R N 1.802 122.224 120.500 -0.129 0.000 2.594 58 R HA 0.465 4.806 4.340 0.000 0.000 0.272 58 R C -1.159 175.075 176.300 -0.109 0.000 1.074 58 R CA -0.362 55.707 56.100 -0.052 0.000 1.105 58 R CB 0.408 30.699 30.300 -0.015 0.000 1.008 58 R HN 0.381 nan 8.270 nan 0.000 0.472 59 F N 1.663 121.541 119.950 -0.120 0.000 2.459 59 F HA 0.129 4.656 4.527 0.000 0.000 0.346 59 F C 0.418 176.177 175.800 -0.069 0.000 1.128 59 F CA -0.178 57.739 58.000 -0.139 0.000 1.268 59 F CB 0.503 39.336 39.000 -0.278 0.000 1.161 59 F HN 0.202 nan 8.300 nan 0.000 0.583 60 L N 3.849 125.147 121.223 0.125 0.000 2.325 60 L HA 0.473 4.813 4.340 0.000 0.000 0.281 60 L C -1.219 175.738 176.870 0.145 0.000 1.004 60 L CA -0.450 54.471 54.840 0.134 0.000 0.823 60 L CB 0.829 42.957 42.059 0.115 0.000 1.236 60 L HN 0.565 nan 8.230 nan 0.000 0.415 61 N N 2.140 120.940 118.700 0.167 0.000 2.240 61 N HA 0.822 5.562 4.740 0.000 0.000 0.302 61 N C -0.923 174.711 175.510 0.208 0.000 1.106 61 N CA -0.528 52.623 53.050 0.168 0.000 0.778 61 N CB 2.254 40.851 38.487 0.183 0.000 1.431 61 N HN 0.636 nan 8.380 nan 0.000 0.479 62 T N -0.593 114.048 114.554 0.146 0.000 2.645 62 T HA 0.884 5.234 4.350 0.000 0.000 0.300 62 T C -1.895 172.843 174.700 0.064 0.000 1.210 62 T CA -0.475 61.715 62.100 0.149 0.000 1.034 62 T CB 0.943 69.856 68.868 0.076 0.000 1.537 62 T HN 0.542 nan 8.240 nan 0.000 0.492 63 A N 0.355 123.198 122.820 0.038 0.000 2.572 63 A HA 0.809 5.130 4.320 0.000 0.000 0.295 63 A C -1.367 176.211 177.584 -0.010 0.000 1.072 63 A CA -0.509 51.520 52.037 -0.012 0.000 0.691 63 A CB 1.678 20.643 19.000 -0.059 0.000 1.291 63 A HN 1.136 nan 8.150 nan 0.000 0.404 64 V N 1.203 121.105 119.914 -0.020 0.000 2.735 64 V HA 0.680 4.801 4.120 0.000 0.000 0.310 64 V C -0.461 175.623 176.094 -0.017 0.000 1.061 64 V CA -0.729 61.563 62.300 -0.013 0.000 0.913 64 V CB 1.725 33.545 31.823 -0.004 0.000 1.005 64 V HN 0.954 nan 8.190 nan 0.000 0.428 65 K N 7.009 127.401 120.400 -0.013 0.000 2.211 65 K HA 0.636 4.957 4.320 0.000 0.000 0.275 65 K C -0.671 175.937 176.600 0.013 0.000 1.024 65 K CA -0.581 55.700 56.287 -0.010 0.000 0.887 65 K CB 1.125 33.612 32.500 -0.023 0.000 1.084 65 K HN 0.803 nan 8.250 nan 0.000 0.463 66 I N -0.631 119.963 120.570 0.039 0.000 2.892 66 I HA 0.500 4.670 4.170 0.000 0.000 0.306 66 I C -0.802 175.361 176.117 0.077 0.000 1.078 66 I CA -0.833 60.499 61.300 0.053 0.000 1.032 66 I CB 2.222 40.254 38.000 0.054 0.000 1.229 66 I HN 0.425 nan 8.210 nan 0.000 0.435 67 S N 2.306 118.043 115.700 0.062 0.000 2.472 67 S HA 0.752 5.223 4.470 0.000 0.000 0.303 67 S C -0.790 173.859 174.600 0.082 0.000 1.099 67 S CA -0.270 57.965 58.200 0.059 0.000 1.077 67 S CB 1.183 64.396 63.200 0.023 0.000 1.031 67 S HN 0.840 nan 8.310 nan 0.000 0.487 68 S N 1.507 117.276 115.700 0.116 0.000 2.537 68 S HA 0.417 4.887 4.470 0.000 0.000 0.271 68 S C 0.324 174.993 174.600 0.114 0.000 1.148 68 S CA -0.091 58.175 58.200 0.110 0.000 0.868 68 S CB 1.308 64.573 63.200 0.108 0.000 1.115 68 S HN 0.950 nan 8.310 nan 0.000 0.461 69 S N 2.994 118.738 115.700 0.074 0.000 2.575 69 S HA 0.324 4.794 4.470 0.000 0.000 0.215 69 S C 0.591 175.237 174.600 0.078 0.000 0.966 69 S CA -0.288 57.954 58.200 0.070 0.000 0.911 69 S CB -0.490 62.744 63.200 0.057 0.000 0.780 69 S HN 0.617 nan 8.310 nan 0.000 0.514 70 L N 2.734 123.998 121.223 0.068 0.000 2.490 70 L HA 0.166 4.506 4.340 0.000 0.000 0.274 70 L C 0.568 177.490 176.870 0.087 0.000 1.201 70 L CA -0.032 54.824 54.840 0.028 0.000 0.869 70 L CB 0.392 42.410 42.059 -0.069 0.000 1.123 70 L HN 0.207 nan 8.230 nan 0.000 0.484 71 K N 4.261 124.700 120.400 0.065 0.000 2.202 71 K HA 0.161 4.481 4.320 0.000 0.000 0.264 71 K C -1.626 175.023 176.600 0.082 0.000 1.010 71 K CA -1.611 54.737 56.287 0.101 0.000 0.940 71 K CB 0.537 33.076 32.500 0.064 0.000 0.983 71 K HN 0.245 nan 8.250 nan 0.000 0.475 72 P HA -0.266 nan 4.420 nan 0.000 0.214 72 P C 0.693 178.000 177.300 0.011 0.000 1.169 72 P CA 1.967 65.134 63.100 0.111 0.000 0.908 72 P CB 0.005 31.801 31.700 0.160 0.000 0.791 73 D N -0.443 119.972 120.400 0.025 0.000 2.123 73 D HA -0.212 4.428 4.640 0.000 0.000 0.196 73 D C 1.614 177.908 176.300 -0.011 0.000 0.992 73 D CA 1.225 55.230 54.000 0.008 0.000 0.833 73 D CB -1.034 39.776 40.800 0.016 0.000 0.954 73 D HN 0.272 nan 8.370 nan 0.000 0.455 74 E N -0.116 120.076 120.200 -0.014 0.000 2.058 74 E HA -0.171 4.180 4.350 0.000 0.000 0.194 74 E C 2.080 178.644 176.600 -0.061 0.000 0.997 74 E CA 0.847 57.231 56.400 -0.026 0.000 0.801 74 E CB -0.249 29.440 29.700 -0.018 0.000 0.746 74 E HN 0.267 nan 8.360 nan 0.000 0.450 75 L N 1.138 122.293 121.223 -0.113 0.000 2.083 75 L HA -0.145 4.195 4.340 0.000 0.000 0.209 75 L C 2.155 178.947 176.870 -0.129 0.000 1.083 75 L CA 1.267 55.991 54.840 -0.193 0.000 0.752 75 L CB -0.389 41.410 42.059 -0.432 0.000 0.899 75 L HN 0.109 nan 8.230 nan 0.000 0.433 76 L N -1.372 119.802 121.223 -0.082 0.000 2.056 76 L HA -0.120 4.220 4.340 0.000 0.000 0.207 76 L C 2.418 179.271 176.870 -0.028 0.000 1.078 76 L CA 1.643 56.459 54.840 -0.041 0.000 0.749 76 L CB -0.665 41.385 42.059 -0.014 0.000 0.901 76 L HN 0.104 nan 8.230 nan 0.000 0.433 77 V N -0.404 119.494 119.914 -0.026 0.000 2.287 77 V HA -0.304 3.817 4.120 0.000 0.000 0.248 77 V C 2.515 178.598 176.094 -0.019 0.000 1.053 77 V CA 1.882 64.172 62.300 -0.016 0.000 1.027 77 V CB -0.748 31.068 31.823 -0.012 0.000 0.646 77 V HN 0.530 nan 8.190 nan 0.000 0.447 78 L N -0.313 120.890 121.223 -0.033 0.000 2.042 78 L HA -0.169 4.171 4.340 0.000 0.000 0.210 78 L C 2.198 179.052 176.870 -0.026 0.000 1.076 78 L CA 1.900 56.720 54.840 -0.032 0.000 0.749 78 L CB -0.608 41.421 42.059 -0.049 0.000 0.893 78 L HN 0.219 nan 8.230 nan 0.000 0.432 79 L N -0.827 120.375 121.223 -0.034 0.000 2.042 79 L HA -0.257 4.083 4.340 0.000 0.000 0.210 79 L C 2.612 179.480 176.870 -0.002 0.000 1.076 79 L CA 1.663 56.491 54.840 -0.020 0.000 0.749 79 L CB -0.649 41.396 42.059 -0.024 0.000 0.893 79 L HN 0.266 nan 8.230 nan 0.000 0.432 80 K N 0.036 120.436 120.400 0.000 0.000 2.063 80 K HA -0.179 4.141 4.320 0.000 0.000 0.208 80 K C 1.742 178.348 176.600 0.010 0.000 1.048 80 K CA 1.749 58.041 56.287 0.009 0.000 0.928 80 K CB -0.145 32.361 32.500 0.009 0.000 0.713 80 K HN 0.293 nan 8.250 nan 0.000 0.442 81 D N 0.715 121.118 120.400 0.006 0.000 2.097 81 D HA -0.148 4.492 4.640 0.000 0.000 0.195 81 D C 1.891 178.199 176.300 0.012 0.000 0.989 81 D CA 1.105 55.110 54.000 0.008 0.000 0.827 81 D CB -0.296 40.507 40.800 0.005 0.000 0.966 81 D HN 0.184 nan 8.370 nan 0.000 0.456 82 I N 1.071 121.648 120.570 0.010 0.000 2.208 82 I HA -0.247 3.923 4.170 0.000 0.000 0.245 82 I C 2.320 178.450 176.117 0.023 0.000 1.097 82 I CA 1.179 62.489 61.300 0.017 0.000 1.363 82 I CB -0.241 37.767 38.000 0.013 0.000 1.051 82 I HN -0.015 nan 8.210 nan 0.000 0.413 83 E N 0.751 120.963 120.200 0.021 0.000 2.085 83 E HA -0.223 4.127 4.350 0.000 0.000 0.194 83 E C 2.309 178.924 176.600 0.025 0.000 0.994 83 E CA 1.281 57.696 56.400 0.025 0.000 0.801 83 E CB -0.137 29.578 29.700 0.025 0.000 0.743 83 E HN 0.480 nan 8.360 nan 0.000 0.453 84 L N 0.834 122.070 121.223 0.021 0.000 2.093 84 L HA -0.182 4.158 4.340 0.000 0.000 0.208 84 L C 2.334 179.218 176.870 0.024 0.000 1.085 84 L CA 1.068 55.920 54.840 0.021 0.000 0.755 84 L CB -0.403 41.667 42.059 0.017 0.000 0.904 84 L HN 0.042 nan 8.230 nan 0.000 0.435 85 K N 0.063 120.478 120.400 0.026 0.000 2.007 85 K HA -0.024 4.296 4.320 0.000 0.000 0.206 85 K C 1.201 177.825 176.600 0.039 0.000 1.047 85 K CA 0.674 56.979 56.287 0.031 0.000 0.937 85 K CB -0.105 32.413 32.500 0.030 0.000 0.718 85 K HN 0.078 nan 8.250 nan 0.000 0.438 99 V N 2.322 122.237 119.914 0.001 0.000 3.078 99 V HA 0.559 4.680 4.120 0.000 0.000 0.344 99 V C 0.160 176.248 176.094 -0.009 0.000 1.409 99 V CA -0.227 62.060 62.300 -0.021 0.000 1.146 99 V CB 0.528 32.332 31.823 -0.031 0.000 1.126 99 V HN 0.534 nan 8.190 nan 0.000 0.513 100 I N 0.605 121.187 120.570 0.020 0.000 2.785 100 I HA 0.547 4.717 4.170 0.000 0.000 0.293 100 I C -2.400 173.750 176.117 0.056 0.000 1.446 100 I CA -0.044 61.279 61.300 0.039 0.000 1.028 100 I CB 2.633 40.654 38.000 0.036 0.000 1.349 100 I HN 0.196 nan 8.210 nan 0.000 0.438 101 D N 7.924 128.368 120.400 0.073 0.000 2.471 101 D HA 0.460 5.100 4.640 0.000 0.000 0.245 101 D C -1.409 174.919 176.300 0.047 0.000 1.116 101 D CA -0.136 53.906 54.000 0.070 0.000 0.853 101 D CB 1.245 42.104 40.800 0.097 0.000 1.123 101 D HN 0.398 nan 8.370 nan 0.000 0.540 102 L N 3.487 124.730 121.223 0.034 0.000 2.287 102 L HA 0.498 4.838 4.340 0.000 0.000 0.287 102 L C -0.187 176.692 176.870 0.015 0.000 1.022 102 L CA -0.690 54.160 54.840 0.017 0.000 0.814 102 L CB 1.666 43.730 42.059 0.010 0.000 1.217 102 L HN 0.212 nan 8.230 nan 0.000 0.420 103 D N 3.955 124.352 120.400 -0.005 0.000 2.738 103 D HA 0.415 5.055 4.640 0.000 0.000 0.237 103 D C -0.306 175.995 176.300 0.002 0.000 1.123 103 D CA -0.413 53.591 54.000 0.007 0.000 0.856 103 D CB 3.180 43.921 40.800 -0.099 0.000 1.552 103 D HN 0.310 nan 8.370 nan 0.000 0.480 104 I N 3.105 123.707 120.570 0.054 0.000 2.329 104 I HA 0.038 4.208 4.170 0.000 0.000 0.295 104 I C 1.802 177.956 176.117 0.062 0.000 1.109 104 I CA -0.173 61.159 61.300 0.054 0.000 1.297 104 I CB 0.555 38.602 38.000 0.079 0.000 1.433 104 I HN 0.265 nan 8.210 nan 0.000 0.509 105 L N 5.810 127.014 121.223 -0.031 0.000 2.109 105 L HA 0.151 4.491 4.340 0.000 0.000 0.207 105 L C 1.033 177.815 176.870 -0.148 0.000 1.086 105 L CA 0.635 55.412 54.840 -0.104 0.000 0.760 105 L CB -0.268 41.657 42.059 -0.224 0.000 0.910 105 L HN 0.768 nan 8.230 nan 0.000 0.437 106 A N -1.006 121.719 122.820 -0.159 0.000 2.597 106 A HA 0.728 5.048 4.320 0.000 0.000 0.292 106 A C -1.437 176.074 177.584 -0.121 0.000 1.057 106 A CA 0.077 51.990 52.037 -0.207 0.000 0.674 106 A CB 1.064 19.672 19.000 -0.654 0.000 1.278 106 A HN -0.013 nan 8.150 nan 0.000 0.416 107 A N 1.442 124.193 122.820 -0.115 0.000 3.216 107 A HA 0.653 4.973 4.320 0.000 0.000 0.321 107 A C 0.288 177.781 177.584 -0.151 0.000 1.042 107 A CA 0.665 52.532 52.037 -0.283 0.000 0.838 107 A CB -0.685 18.059 19.000 -0.427 0.000 1.136 107 A HN 1.182 nan 8.150 nan 0.000 0.483 108 E N 0.418 120.586 120.200 -0.053 0.000 3.287 108 E HA -0.313 4.037 4.350 0.000 0.000 0.405 108 E C 0.183 176.875 176.600 0.154 0.000 1.541 108 E CA 1.914 58.367 56.400 0.088 0.000 1.405 108 E CB -0.610 29.076 29.700 -0.023 0.000 1.576 108 E HN 0.771 nan 8.360 nan 0.000 0.474 109 D N 1.256 121.656 120.400 -0.000 0.000 2.340 109 D HA 0.107 4.747 4.640 0.000 0.000 0.217 109 D C 0.458 176.736 176.300 -0.036 0.000 1.081 109 D CA -0.202 53.760 54.000 -0.064 0.000 0.842 109 D CB -0.240 40.530 40.800 -0.050 0.000 0.934 109 D HN 0.141 nan 8.370 nan 0.000 0.511 110 L N 0.992 122.199 121.223 -0.026 0.000 2.490 110 L HA 0.221 4.561 4.340 0.000 0.000 0.274 110 L C -0.427 176.436 176.870 -0.011 0.000 1.201 110 L CA 0.202 55.027 54.840 -0.025 0.000 0.869 110 L CB 0.272 42.304 42.059 -0.045 0.000 1.123 110 L HN 0.005 nan 8.230 nan 0.000 0.484 111 I N 6.350 126.917 120.570 -0.005 0.000 2.410 111 I HA 0.317 4.487 4.170 0.000 0.000 0.286 111 I C -1.199 174.927 176.117 0.015 0.000 1.009 111 I CA -0.616 60.687 61.300 0.004 0.000 1.111 111 I CB 1.650 39.648 38.000 -0.004 0.000 1.262 111 I HN 0.445 nan 8.210 nan 0.000 0.443 112 L N 7.326 128.565 121.223 0.027 0.000 2.406 112 L HA 0.513 4.854 4.340 0.000 0.000 0.272 112 L C -0.874 176.013 176.870 0.029 0.000 0.980 112 L CA -0.084 54.774 54.840 0.029 0.000 0.831 112 L CB 1.537 43.619 42.059 0.039 0.000 1.253 112 L HN 0.420 nan 8.230 nan 0.000 0.406 113 E N 3.984 124.198 120.200 0.023 0.000 2.155 113 E HA 0.639 4.989 4.350 0.000 0.000 0.264 113 E C -0.753 175.857 176.600 0.016 0.000 0.886 113 E CA -0.316 56.096 56.400 0.021 0.000 0.752 113 E CB 2.055 31.768 29.700 0.021 0.000 1.133 113 E HN 0.696 nan 8.360 nan 0.000 0.414 114 T N -1.205 113.357 114.554 0.013 0.000 2.762 114 T HA 0.166 4.516 4.350 0.000 0.000 0.301 114 T C 0.414 175.118 174.700 0.007 0.000 1.299 114 T CA -0.697 61.410 62.100 0.011 0.000 1.005 114 T CB 1.274 70.150 68.868 0.014 0.000 1.377 114 T HN 0.224 nan 8.240 nan 0.000 0.504 115 D N 0.574 120.978 120.400 0.007 0.000 2.149 115 D HA -0.061 4.579 4.640 0.000 0.000 0.201 115 D C 1.515 177.817 176.300 0.003 0.000 0.972 115 D CA 1.018 55.021 54.000 0.004 0.000 0.835 115 D CB -0.233 40.571 40.800 0.006 0.000 0.966 115 D HN 0.673 nan 8.370 nan 0.000 0.476 116 K N -0.494 119.910 120.400 0.007 0.000 2.026 116 K HA 0.006 4.326 4.320 0.000 0.000 0.208 116 K C 0.195 176.799 176.600 0.006 0.000 1.048 116 K CA 0.900 57.192 56.287 0.008 0.000 0.929 116 K CB -0.160 32.347 32.500 0.011 0.000 0.713 116 K HN 0.260 nan 8.250 nan 0.000 0.439 117 L N -2.710 118.516 121.223 0.006 0.000 2.556 117 L HA 0.384 4.724 4.340 0.000 0.000 0.257 117 L C -0.823 176.047 176.870 0.000 0.000 0.955 117 L CA -1.053 53.788 54.840 0.001 0.000 0.850 117 L CB 1.136 43.206 42.059 0.019 0.000 1.398 117 L HN -0.029 nan 8.230 nan 0.000 0.412 118 T N -0.089 114.452 114.554 -0.020 0.000 2.824 118 T HA 0.884 5.234 4.350 0.000 0.000 0.282 118 T C -0.557 174.155 174.700 0.020 0.000 0.993 118 T CA -0.349 61.751 62.100 -0.001 0.000 0.967 118 T CB 0.848 69.711 68.868 -0.008 0.000 0.960 118 T HN 0.648 nan 8.240 nan 0.000 0.441 119 I N 4.922 125.520 120.570 0.047 0.000 2.436 119 I HA 0.407 4.577 4.170 0.000 0.000 0.289 119 I C -2.431 173.717 176.117 0.052 0.000 1.010 119 I CA -2.867 58.470 61.300 0.062 0.000 1.098 119 I CB 2.622 40.664 38.000 0.070 0.000 1.266 119 I HN 0.433 nan 8.210 nan 0.000 0.434 120 P HA -0.006 nan 4.420 nan 0.000 0.272 120 P C -0.439 176.951 177.300 0.151 0.000 1.230 120 P CA -0.122 63.021 63.100 0.072 0.000 0.788 120 P CB 0.327 32.031 31.700 0.006 0.000 0.949 121 H N 2.720 121.818 119.070 0.048 0.000 3.094 121 H HA -0.052 4.504 4.556 0.000 0.000 0.320 121 H C 1.145 176.533 175.328 0.100 0.000 1.000 121 H CA 1.015 57.095 56.048 0.053 0.000 1.413 121 H CB 0.557 30.321 29.762 0.004 0.000 1.405 121 H HN 0.363 nan 8.280 nan 0.000 0.586 122 K N 2.966 123.254 120.400 -0.187 0.000 2.077 122 K HA -0.196 4.124 4.320 0.000 0.000 0.213 122 K C 1.362 178.053 176.600 0.152 0.000 1.051 122 K CA 2.033 58.316 56.287 -0.008 0.000 0.929 122 K CB 0.202 32.632 32.500 -0.116 0.000 0.715 122 K HN 0.606 nan 8.250 nan 0.000 0.451 123 E N 0.411 120.806 120.200 0.325 0.000 2.479 123 E HA -0.035 4.315 4.350 0.000 0.000 0.193 123 E C 1.618 178.278 176.600 0.100 0.000 1.049 123 E CA 0.059 56.595 56.400 0.225 0.000 0.870 123 E CB 0.044 29.877 29.700 0.220 0.000 0.944 123 E HN 0.168 nan 8.360 nan 0.000 0.492 124 L N 1.604 122.921 121.223 0.157 0.000 2.013 124 L HA -0.210 4.131 4.340 0.000 0.000 0.212 124 L C 1.816 178.642 176.870 -0.073 0.000 1.073 124 L CA 1.678 56.512 54.840 -0.010 0.000 0.753 124 L CB -0.432 41.662 42.059 0.059 0.000 0.890 124 L HN 0.129 nan 8.230 nan 0.000 0.432 125 I N -2.394 118.172 120.570 -0.006 0.000 3.444 125 I HA 0.039 4.209 4.170 0.000 0.000 0.287 125 I C 1.027 177.074 176.117 -0.117 0.000 1.302 125 I CA 0.775 62.000 61.300 -0.125 0.000 1.368 125 I CB -1.039 36.841 38.000 -0.199 0.000 1.048 125 I HN 0.213 nan 8.210 nan 0.000 0.487 126 N N 1.728 120.370 118.700 -0.097 0.000 2.177 126 N HA 0.218 4.959 4.740 0.000 0.000 0.218 126 N C -0.288 175.096 175.510 -0.211 0.000 1.182 126 N CA 0.016 53.005 53.050 -0.102 0.000 0.882 126 N CB 0.529 38.994 38.487 -0.036 0.000 1.052 126 N HN 0.430 nan 8.380 nan 0.000 0.519 127 R N 0.419 120.703 120.500 -0.360 0.000 2.467 127 R HA 0.195 4.535 4.340 0.000 0.000 0.299 127 R C 0.969 176.870 176.300 -0.665 0.000 1.120 127 R CA -0.159 55.503 56.100 -0.730 0.000 0.940 127 R CB 1.142 30.702 30.300 -1.233 0.000 1.161 127 R HN 0.019 nan 8.270 nan 0.000 0.506 128 S N 2.324 117.761 115.700 -0.438 0.000 2.419 128 S HA -0.216 4.254 4.470 0.000 0.000 0.235 128 S C 1.561 175.981 174.600 -0.301 0.000 1.019 128 S CA 1.214 59.248 58.200 -0.277 0.000 0.982 128 S CB -0.415 62.717 63.200 -0.114 0.000 0.789 128 S HN 0.669 nan 8.310 nan 0.000 0.490 129 F N 0.887 120.730 119.950 -0.178 0.000 2.710 129 F HA 0.682 5.209 4.527 0.000 0.000 0.298 129 F C 2.023 177.679 175.800 -0.240 0.000 1.137 129 F CA -0.362 57.515 58.000 -0.205 0.000 1.444 129 F CB -0.636 38.288 39.000 -0.125 0.000 1.111 129 F HN 0.314 nan 8.300 nan 0.000 0.580 130 A N 0.759 123.284 122.820 -0.492 0.000 1.920 130 A HA 0.184 4.504 4.320 0.000 0.000 0.209 130 A C 1.906 179.299 177.584 -0.318 0.000 1.229 130 A CA 0.669 52.500 52.037 -0.343 0.000 0.671 130 A CB -0.967 17.777 19.000 -0.427 0.000 0.886 130 A HN 0.347 nan 8.150 nan 0.000 0.461 131 L N 0.090 121.113 121.223 -0.333 0.000 2.109 131 L HA 0.093 4.433 4.340 0.000 0.000 0.207 131 L C 2.519 179.236 176.870 -0.255 0.000 1.086 131 L CA 1.924 56.610 54.840 -0.256 0.000 0.760 131 L CB -0.726 41.202 42.059 -0.219 0.000 0.910 131 L HN 0.346 nan 8.230 nan 0.000 0.437 132 A N 0.952 123.571 122.820 -0.334 0.000 1.851 132 A HA -0.104 4.216 4.320 0.000 0.000 0.216 132 A C 0.012 177.336 177.584 -0.433 0.000 1.195 132 A CA 2.010 53.802 52.037 -0.408 0.000 0.622 132 A CB -2.234 16.398 19.000 -0.613 0.000 0.831 132 A HN 0.488 nan 8.150 nan 0.000 0.444 133 P HA -0.131 nan 4.420 nan 0.000 0.218 133 P C 1.788 179.009 177.300 -0.132 0.000 1.149 133 P CA 1.004 63.974 63.100 -0.217 0.000 0.817 133 P CB -0.194 31.438 31.700 -0.114 0.000 0.785 134 L N -0.655 120.450 121.223 -0.198 0.000 2.012 134 L HA -0.148 4.192 4.340 0.000 0.000 0.210 134 L C 2.505 179.284 176.870 -0.152 0.000 1.073 134 L CA 1.632 56.339 54.840 -0.221 0.000 0.748 134 L CB -0.722 41.135 42.059 -0.337 0.000 0.891 134 L HN -0.159 nan 8.230 nan 0.000 0.431 135 L N -0.590 120.572 121.223 -0.101 0.000 2.217 135 L HA -0.174 4.166 4.340 0.000 0.000 0.211 135 L C 2.514 179.385 176.870 0.002 0.000 1.107 135 L CA 1.040 55.870 54.840 -0.017 0.000 0.783 135 L CB -0.582 41.475 42.059 -0.004 0.000 0.919 135 L HN 0.392 nan 8.230 nan 0.000 0.442 136 E N 0.731 120.930 120.200 -0.001 0.000 2.077 136 E HA -0.219 4.132 4.350 0.000 0.000 0.193 136 E C 2.278 178.893 176.600 0.024 0.000 0.989 136 E CA 1.156 57.580 56.400 0.040 0.000 0.800 136 E CB 0.046 29.808 29.700 0.103 0.000 0.746 136 E HN 0.480 nan 8.360 nan 0.000 0.452 137 L N -0.375 120.845 121.223 -0.005 0.000 2.179 137 L HA 0.005 4.345 4.340 0.000 0.000 0.208 137 L C 0.897 177.761 176.870 -0.009 0.000 1.096 137 L CA 0.459 55.290 54.840 -0.014 0.000 0.779 137 L CB 0.329 42.361 42.059 -0.044 0.000 0.922 137 L HN -0.135 nan 8.230 nan 0.000 0.443 138 S N -0.716 114.978 115.700 -0.009 0.000 2.158 138 S HA 0.210 4.680 4.470 0.000 0.000 0.160 138 S C 0.641 175.295 174.600 0.090 0.000 1.693 138 S CA -0.542 57.682 58.200 0.040 0.000 1.251 138 S CB 0.939 64.158 63.200 0.032 0.000 1.153 138 S HN 0.082 nan 8.310 nan 0.000 0.439 139 K N 1.128 121.571 120.400 0.072 0.000 2.281 139 K HA -0.060 4.260 4.320 0.000 0.000 0.203 139 K C 1.819 178.481 176.600 0.104 0.000 1.046 139 K CA 1.139 57.471 56.287 0.076 0.000 0.938 139 K CB 0.041 32.574 32.500 0.055 0.000 0.737 139 K HN 0.552 nan 8.250 nan 0.000 0.458 140 G N -0.301 108.573 108.800 0.123 0.000 3.088 140 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 140 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 140 G C -0.512 174.499 174.900 0.186 0.000 1.159 140 G CA -0.656 44.523 45.100 0.132 0.000 0.760 140 G HN 0.194 nan 8.290 nan 0.000 0.550 141 W N 4.107 125.410 121.300 0.005 0.000 2.295 141 W HA 0.271 4.931 4.660 0.000 0.000 0.335 141 W C 0.449 176.976 176.519 0.014 0.000 1.351 141 W CA -0.225 57.091 57.345 -0.048 0.000 1.273 141 W CB 0.280 29.683 29.460 -0.095 0.000 1.214 141 W HN 0.311 nan 8.180 nan 0.000 0.563 142 H N 4.135 122.781 119.070 -0.707 0.000 2.538 142 H HA 0.216 4.772 4.556 0.000 0.000 0.353 142 H C -0.535 174.006 175.328 -1.312 0.000 1.109 142 H CA -1.007 54.634 56.048 -0.678 0.000 1.192 142 H CB 0.885 30.453 29.762 -0.323 0.000 1.555 142 H HN 0.457 nan 8.280 nan 0.000 0.518 143 H N 4.822 123.312 119.070 -0.966 0.000 3.046 143 H HA 0.008 4.564 4.556 0.000 0.000 0.303 143 H C -1.600 173.528 175.328 -0.332 0.000 1.002 143 H CA -1.419 54.181 56.048 -0.748 0.000 1.460 143 H CB 1.263 31.012 29.762 -0.022 0.000 1.493 143 H HN 0.525 nan 8.280 nan 0.000 0.559 144 P HA -0.104 nan 4.420 nan 0.000 0.222 144 P C 0.785 178.086 177.300 0.003 0.000 1.147 144 P CA 1.258 64.308 63.100 -0.084 0.000 0.790 144 P CB 0.391 32.011 31.700 -0.134 0.000 0.780 145 K N -1.575 118.851 120.400 0.043 0.000 2.361 145 K HA 0.011 4.331 4.320 0.000 0.000 0.196 145 K C 0.265 176.498 176.600 -0.611 0.000 1.039 145 K CA 0.701 56.755 56.287 -0.388 0.000 1.001 145 K CB 0.040 32.097 32.500 -0.739 0.000 0.795 145 K HN 0.268 nan 8.250 nan 0.000 0.495 146 Y N 0.006 120.413 120.300 0.178 0.000 2.470 146 Y HA 0.076 4.626 4.550 0.000 0.000 0.352 146 Y C 0.929 176.920 175.900 0.152 0.000 0.967 146 Y CA -0.887 57.289 58.100 0.127 0.000 1.121 146 Y CB 0.498 39.078 38.460 0.200 0.000 1.149 146 Y HN -0.204 nan 8.280 nan 0.000 0.641 147 V N -2.819 117.193 119.914 0.163 0.000 2.982 147 V HA -0.211 3.909 4.120 0.000 0.000 0.265 147 V C 0.993 177.106 176.094 0.031 0.000 1.122 147 V CA 1.958 64.294 62.300 0.060 0.000 1.143 147 V CB -0.148 31.623 31.823 -0.087 0.000 0.726 147 V HN 0.591 nan 8.190 nan 0.000 0.507 148 E N -1.624 118.636 120.200 0.101 0.000 2.452 148 E HA 0.065 4.415 4.350 0.000 0.000 0.197 148 E C 0.559 177.261 176.600 0.170 0.000 1.022 148 E CA -0.358 56.089 56.400 0.078 0.000 0.890 148 E CB 0.092 29.811 29.700 0.031 0.000 0.918 148 E HN 0.664 nan 8.360 nan 0.000 0.496 149 W N 3.630 124.949 121.300 0.030 0.000 2.565 149 W HA 0.030 4.690 4.660 0.000 0.000 0.325 149 W C -0.056 176.477 176.519 0.024 0.000 1.408 149 W CA -0.747 56.608 57.345 0.016 0.000 1.350 149 W CB -0.095 29.377 29.460 0.021 0.000 1.426 149 W HN -0.079 nan 8.180 nan 0.000 0.538 150 D N 5.287 125.880 120.400 0.321 0.000 2.359 150 D HA -0.001 4.639 4.640 0.000 0.000 0.250 150 D C 1.271 177.583 176.300 0.020 0.000 1.264 150 D CA 0.184 54.265 54.000 0.135 0.000 0.911 150 D CB 0.549 41.418 40.800 0.114 0.000 1.056 150 D HN 0.461 nan 8.370 nan 0.000 0.499 151 L N 3.199 124.381 121.223 -0.068 0.000 2.275 151 L HA -0.134 4.206 4.340 0.000 0.000 0.215 151 L C 1.655 178.455 176.870 -0.117 0.000 1.119 151 L CA 0.607 55.327 54.840 -0.200 0.000 0.790 151 L CB -0.323 41.674 42.059 -0.104 0.000 0.919 151 L HN 0.376 nan 8.230 nan 0.000 0.443 152 N N 0.015 118.694 118.700 -0.034 0.000 2.166 152 N HA -0.167 4.573 4.740 0.000 0.000 0.186 152 N C 1.659 177.161 175.510 -0.013 0.000 1.019 152 N CA 1.004 54.043 53.050 -0.017 0.000 0.856 152 N CB -0.027 38.466 38.487 0.011 0.000 0.993 152 N HN 0.112 nan 8.380 nan 0.000 0.426 153 I N 0.586 121.161 120.570 0.008 0.000 2.252 153 I HA -0.147 4.023 4.170 0.000 0.000 0.245 153 I C 2.312 178.442 176.117 0.021 0.000 1.102 153 I CA 0.914 62.234 61.300 0.034 0.000 1.385 153 I CB -0.474 37.574 38.000 0.079 0.000 1.064 153 I HN 0.026 nan 8.210 nan 0.000 0.414 154 R N 1.000 121.484 120.500 -0.028 0.000 2.083 154 R HA -0.189 4.151 4.340 0.000 0.000 0.237 154 R C 2.153 178.393 176.300 -0.101 0.000 1.137 154 R CA 1.681 57.725 56.100 -0.093 0.000 0.951 154 R CB -1.251 28.772 30.300 -0.461 0.000 0.851 154 R HN 0.294 nan 8.270 nan 0.000 0.434 155 L N 1.091 122.246 121.223 -0.113 0.000 2.012 155 L HA -0.140 4.200 4.340 0.000 0.000 0.210 155 L C 2.142 178.981 176.870 -0.052 0.000 1.073 155 L CA 2.067 56.850 54.840 -0.095 0.000 0.748 155 L CB -0.699 41.310 42.059 -0.083 0.000 0.891 155 L HN 0.259 nan 8.230 nan 0.000 0.431 156 K N -0.518 119.868 120.400 -0.025 0.000 2.097 156 K HA -0.196 4.124 4.320 0.000 0.000 0.206 156 K C 1.944 178.546 176.600 0.002 0.000 1.049 156 K CA 1.744 58.029 56.287 -0.003 0.000 0.933 156 K CB -0.067 32.438 32.500 0.009 0.000 0.717 156 K HN 0.512 nan 8.250 nan 0.000 0.442 157 E N 0.442 120.646 120.200 0.007 0.000 2.204 157 E HA -0.102 4.249 4.350 0.000 0.000 0.195 157 E C 0.565 177.168 176.600 0.005 0.000 0.990 157 E CA 0.316 56.726 56.400 0.017 0.000 0.821 157 E CB 0.050 29.774 29.700 0.041 0.000 0.750 157 E HN 0.235 nan 8.360 nan 0.000 0.477 158 L N -0.092 121.121 121.223 -0.017 0.000 2.475 158 L HA 0.252 4.592 4.340 0.000 0.000 0.250 158 L C 0.803 177.665 176.870 -0.013 0.000 1.224 158 L CA -0.203 54.620 54.840 -0.029 0.000 0.821 158 L CB 0.615 42.630 42.059 -0.073 0.000 1.141 158 L HN 0.054 nan 8.230 nan 0.000 0.494 162 V N 6.891 126.894 119.914 0.149 0.000 2.461 162 V HA 0.258 4.378 4.120 0.000 0.000 0.275 162 V C 0.264 176.425 176.094 0.112 0.000 1.047 162 V CA -0.254 62.112 62.300 0.110 0.000 0.955 162 V CB 1.313 33.179 31.823 0.072 0.000 0.988 162 V HN 0.530 nan 8.190 nan 0.000 0.471 163 K N 6.138 126.548 120.400 0.017 0.000 2.264 163 K HA 0.464 4.784 4.320 0.000 0.000 0.277 163 K C -0.511 175.962 176.600 -0.211 0.000 1.067 163 K CA -0.538 55.605 56.287 -0.241 0.000 0.900 163 K CB 0.609 32.961 32.500 -0.247 0.000 1.124 163 K HN 0.576 nan 8.250 nan 0.000 0.469 164 L N 3.664 124.735 121.223 -0.252 0.000 2.472 164 L HA 0.104 4.444 4.340 0.000 0.000 0.260 164 L C 1.038 177.790 176.870 -0.197 0.000 1.209 164 L CA -0.287 54.442 54.840 -0.185 0.000 0.817 164 L CB 0.361 42.298 42.059 -0.202 0.000 1.106 164 L HN 0.547 nan 8.230 nan 0.000 0.479 165 K N -0.279 120.023 120.400 -0.163 0.000 2.367 165 K HA 0.097 4.417 4.320 0.000 0.000 0.194 165 K C -0.107 176.385 176.600 -0.180 0.000 1.027 165 K CA 0.077 56.278 56.287 -0.144 0.000 1.075 165 K CB 0.033 32.476 32.500 -0.095 0.000 0.845 165 K HN 0.338 nan 8.250 nan 0.000 0.529 166 Q N 0.720 120.356 119.800 -0.275 0.000 2.300 166 Q HA 0.087 4.427 4.340 0.000 0.000 0.280 166 Q C 0.356 176.210 176.000 -0.244 0.000 1.033 166 Q CA 0.329 55.922 55.803 -0.349 0.000 0.903 166 Q CB 0.695 29.004 28.738 -0.716 0.000 1.195 166 Q HN 0.320 nan 8.270 nan 0.000 0.386 167 T N -1.692 112.764 114.554 -0.164 0.000 2.883 167 T HA 0.460 4.810 4.350 0.000 0.000 0.284 167 T C 0.085 174.748 174.700 -0.062 0.000 1.041 167 T CA -0.872 61.161 62.100 -0.111 0.000 1.007 167 T CB 0.560 69.386 68.868 -0.070 0.000 1.220 167 T HN 0.302 nan 8.240 nan 0.000 0.552 168 L N 1.099 122.295 121.223 -0.046 0.000 2.611 168 L HA 0.527 4.867 4.340 0.000 0.000 0.229 168 L C 1.538 178.513 176.870 0.175 0.000 1.137 168 L CA -0.021 54.811 54.840 -0.014 0.000 0.901 168 L CB -1.496 40.490 42.059 -0.122 0.000 1.098 168 L HN 0.949 nan 8.230 nan 0.000 0.456 169 A N -0.418 122.459 122.820 0.095 0.000 2.536 169 A HA -0.007 4.313 4.320 0.000 0.000 0.234 169 A C 1.425 179.061 177.584 0.088 0.000 1.076 169 A CA 0.191 52.275 52.037 0.079 0.000 0.769 169 A CB 0.107 19.127 19.000 0.033 0.000 1.020 169 A HN 0.394 nan 8.150 nan 0.000 0.508 170 N N -0.109 118.623 118.700 0.053 0.000 2.244 170 N HA -0.060 4.680 4.740 0.000 0.000 0.183 170 N C 0.137 175.655 175.510 0.013 0.000 1.016 170 N CA 1.276 54.339 53.050 0.021 0.000 0.866 170 N CB -0.211 38.290 38.487 0.024 0.000 0.980 170 N HN 0.659 nan 8.380 nan 0.000 0.430 171 T N 3.294 117.862 114.554 0.023 0.000 2.728 171 T HA 0.370 4.721 4.350 0.000 0.000 0.296 171 T C 0.596 175.306 174.700 0.016 0.000 0.940 171 T CA -0.528 61.586 62.100 0.024 0.000 1.013 171 T CB 0.786 69.669 68.868 0.025 0.000 0.912 171 T HN 0.089 nan 8.240 nan 0.000 0.484 172 I N 0.568 121.144 120.570 0.010 0.000 2.428 172 I HA 0.693 4.863 4.170 0.000 0.000 0.296 172 I C -0.365 175.744 176.117 -0.013 0.000 0.985 172 I CA -1.264 60.031 61.300 -0.010 0.000 1.260 172 I CB 1.124 39.102 38.000 -0.036 0.000 1.389 172 I HN 0.252 nan 8.210 nan 0.000 0.484 173 R N 5.848 126.335 120.500 -0.022 0.000 2.221 173 R HA 0.419 4.759 4.340 0.000 0.000 0.327 173 R C -0.263 176.016 176.300 -0.035 0.000 1.033 173 R CA -0.348 55.739 56.100 -0.020 0.000 0.887 173 R CB 1.064 31.354 30.300 -0.018 0.000 1.057 173 R HN 0.756 nan 8.270 nan 0.000 0.455 174 M N 2.708 122.280 119.600 -0.048 0.000 2.069 174 M HA 0.398 4.878 4.480 0.000 0.000 0.349 174 M C -0.250 176.000 176.300 -0.083 0.000 1.194 174 M CA -0.326 54.935 55.300 -0.065 0.000 1.081 174 M CB 0.953 33.502 32.600 -0.083 0.000 1.500 174 M HN 0.715 nan 8.290 nan 0.000 0.438 175 G N 5.846 114.608 108.800 -0.063 0.000 2.370 175 G HA2 0.487 4.447 3.960 0.000 0.000 0.272 175 G HA3 0.487 4.447 3.960 0.000 0.000 0.272 175 G C -0.453 174.380 174.900 -0.112 0.000 1.208 175 G CA -0.720 44.336 45.100 -0.075 0.000 0.856 175 G HN 0.833 nan 8.290 nan 0.000 0.500 176 I N 1.873 122.333 120.570 -0.182 0.000 2.396 176 I HA 0.128 4.298 4.170 0.000 0.000 0.289 176 I C -0.183 175.845 176.117 -0.148 0.000 1.056 176 I CA -0.279 60.888 61.300 -0.222 0.000 1.365 176 I CB 1.496 39.239 38.000 -0.428 0.000 1.407 176 I HN -0.009 nan 8.210 nan 0.000 0.509 177 V N 6.771 126.587 119.914 -0.162 0.000 2.304 177 V HA 0.261 4.381 4.120 0.000 0.000 0.278 177 V C 0.065 176.015 176.094 -0.240 0.000 1.018 177 V CA -0.670 61.510 62.300 -0.200 0.000 0.814 177 V CB 1.167 32.821 31.823 -0.282 0.000 1.021 177 V HN 0.649 nan 8.190 nan 0.000 0.440 178 N N 4.021 122.620 118.700 -0.169 0.000 2.455 178 N HA 0.411 5.151 4.740 0.000 0.000 0.280 178 N C 0.401 175.807 175.510 -0.174 0.000 1.055 178 N CA -0.343 52.620 53.050 -0.144 0.000 0.961 178 N CB 2.002 40.450 38.487 -0.065 0.000 1.121 178 N HN 0.582 nan 8.380 nan 0.000 0.476 179 L N 1.270 122.386 121.223 -0.178 0.000 2.640 179 L HA 0.110 4.450 4.340 0.000 0.000 0.230 179 L C 1.442 178.255 176.870 -0.095 0.000 1.123 179 L CA -0.108 54.634 54.840 -0.163 0.000 0.900 179 L CB -0.236 41.711 42.059 -0.187 0.000 1.146 179 L HN 0.449 nan 8.230 nan 0.000 0.484 180 S N 0.228 115.882 115.700 -0.076 0.000 2.546 180 S HA 0.056 4.527 4.470 0.000 0.000 0.265 180 S C 1.053 175.628 174.600 -0.042 0.000 1.190 180 S CA -0.132 58.038 58.200 -0.051 0.000 1.014 180 S CB 0.395 63.570 63.200 -0.041 0.000 1.087 180 S HN 0.406 nan 8.310 nan 0.000 0.525 181 N N -0.533 118.148 118.700 -0.032 0.000 2.230 181 N HA -0.007 4.733 4.740 0.000 0.000 0.202 181 N C 0.702 176.196 175.510 -0.026 0.000 1.119 181 N CA -0.120 52.913 53.050 -0.029 0.000 0.851 181 N CB -0.051 38.421 38.487 -0.024 0.000 0.990 181 N HN 0.700 nan 8.380 nan 0.000 0.497 182 Q N 1.264 121.049 119.800 -0.026 0.000 2.291 182 Q HA 0.070 4.410 4.340 0.000 0.000 0.211 182 Q C -0.532 175.451 176.000 -0.028 0.000 0.925 182 Q CA 0.030 55.818 55.803 -0.025 0.000 0.949 182 Q CB 0.060 28.785 28.738 -0.022 0.000 1.015 182 Q HN 0.563 nan 8.270 nan 0.000 0.477 186 D N 2.385 122.766 120.400 -0.031 0.000 2.548 186 D HA 0.233 4.874 4.640 0.000 0.000 0.231 186 D C 0.885 177.157 176.300 -0.047 0.000 1.142 186 D CA 0.776 54.754 54.000 -0.037 0.000 0.866 186 D CB 0.609 41.382 40.800 -0.044 0.000 1.190 186 D HN 0.547 nan 8.370 nan 0.000 0.469 187 G N 1.028 109.799 108.800 -0.048 0.000 2.753 187 G HA2 0.065 4.025 3.960 0.000 0.000 0.285 187 G HA3 0.065 4.025 3.960 0.000 0.000 0.285 187 G C 1.007 175.813 174.900 -0.156 0.000 1.344 187 G CA -0.496 44.561 45.100 -0.071 0.000 1.050 187 G HN 0.319 nan 8.290 nan 0.000 0.532 188 N N -0.668 117.868 118.700 -0.274 0.000 2.094 188 N HA -0.096 4.644 4.740 0.000 0.000 0.191 188 N C 0.898 175.908 175.510 -0.834 0.000 1.023 188 N CA 1.484 54.125 53.050 -0.682 0.000 0.857 188 N CB -0.158 37.702 38.487 -1.045 0.000 1.013 188 N HN 0.436 nan 8.380 nan 0.000 0.426 189 F N -0.586 119.361 119.950 -0.006 0.000 2.817 189 F HA 0.249 4.776 4.527 0.000 0.000 0.319 189 F C -0.463 175.332 175.800 -0.009 0.000 1.136 189 F CA -0.987 57.009 58.000 -0.006 0.000 1.177 189 F CB 0.378 39.376 39.000 -0.004 0.000 1.088 189 F HN -0.188 nan 8.300 nan 0.000 0.520 190 D N -0.046 120.405 120.400 0.086 0.000 2.788 190 D HA 0.258 4.898 4.640 0.000 0.000 0.247 190 D C -0.702 175.602 176.300 0.007 0.000 1.236 190 D CA -0.602 53.431 54.000 0.054 0.000 0.898 190 D CB 1.335 42.172 40.800 0.062 0.000 1.401 190 D HN 0.079 nan 8.370 nan 0.000 0.549 191 D N 2.244 122.643 120.400 -0.003 0.000 2.804 191 D HA 0.107 4.747 4.640 0.000 0.000 0.308 191 D C -0.074 176.206 176.300 -0.033 0.000 1.371 191 D CA -0.458 53.529 54.000 -0.021 0.000 0.823 191 D CB -0.240 40.545 40.800 -0.025 0.000 1.126 191 D HN 0.190 nan 8.370 nan 0.000 0.467 192 N N 0.782 119.468 118.700 -0.025 0.000 2.461 192 N HA -0.090 4.650 4.740 0.000 0.000 0.188 192 N C 1.532 177.030 175.510 -0.021 0.000 1.134 192 N CA 0.145 53.173 53.050 -0.036 0.000 0.878 192 N CB 0.183 38.662 38.487 -0.013 0.000 0.972 192 N HN 0.402 nan 8.380 nan 0.000 0.456 193 Q N 0.848 120.639 119.800 -0.014 0.000 2.061 193 Q HA -0.126 4.215 4.340 0.000 0.000 0.204 193 Q C 1.139 177.144 176.000 0.008 0.000 0.984 193 Q CA 1.406 57.206 55.803 -0.004 0.000 0.846 193 Q CB 0.203 28.934 28.738 -0.012 0.000 0.902 193 Q HN 0.093 nan 8.270 nan 0.000 0.421 194 R N 0.503 121.006 120.500 0.005 0.000 2.115 194 R HA -0.025 4.315 4.340 0.000 0.000 0.230 194 R C 2.329 178.719 176.300 0.149 0.000 1.111 194 R CA 1.325 57.444 56.100 0.031 0.000 0.976 194 R CB -0.103 30.190 30.300 -0.011 0.000 0.870 194 R HN 0.291 nan 8.270 nan 0.000 0.445 195 K N 0.215 120.666 120.400 0.086 0.000 2.025 195 K HA -0.053 4.267 4.320 0.000 0.000 0.207 195 K C 2.046 178.723 176.600 0.129 0.000 1.049 195 K CA 1.156 57.499 56.287 0.092 0.000 0.933 195 K CB -0.331 32.079 32.500 -0.150 0.000 0.714 195 K HN 0.104 nan 8.250 nan 0.000 0.438 196 L N 1.754 123.019 121.223 0.072 0.000 2.043 196 L HA -0.250 4.090 4.340 0.000 0.000 0.212 196 L C 2.523 179.440 176.870 0.079 0.000 1.075 196 L CA 1.264 56.145 54.840 0.067 0.000 0.752 196 L CB -0.558 41.525 42.059 0.040 0.000 0.891 196 L HN 0.400 nan 8.230 nan 0.000 0.432 197 N N 0.221 118.968 118.700 0.078 0.000 2.270 197 N HA -0.175 4.565 4.740 0.000 0.000 0.181 197 N C 2.003 177.577 175.510 0.107 0.000 1.016 197 N CA 0.712 53.806 53.050 0.072 0.000 0.870 197 N CB 0.161 38.674 38.487 0.043 0.000 0.979 197 N HN 0.160 nan 8.380 nan 0.000 0.431 198 L N 2.094 123.424 121.223 0.179 0.000 2.012 198 L HA -0.198 4.142 4.340 0.000 0.000 0.210 198 L C 2.018 178.996 176.870 0.180 0.000 1.073 198 L CA 2.024 57.010 54.840 0.244 0.000 0.748 198 L CB -1.124 41.195 42.059 0.433 0.000 0.891 198 L HN 0.127 nan 8.230 nan 0.000 0.431 199 D N -0.723 119.769 120.400 0.154 0.000 2.116 199 D HA -0.241 4.400 4.640 0.000 0.000 0.193 199 D C 2.022 178.373 176.300 0.085 0.000 0.998 199 D CA 1.721 55.787 54.000 0.110 0.000 0.836 199 D CB -0.081 40.773 40.800 0.090 0.000 0.951 199 D HN 0.543 nan 8.370 nan 0.000 0.449 200 E N -0.398 119.847 120.200 0.075 0.000 2.049 200 E HA -0.183 4.167 4.350 0.000 0.000 0.198 200 E C 2.433 179.066 176.600 0.055 0.000 1.007 200 E CA 0.808 57.241 56.400 0.055 0.000 0.809 200 E CB -0.194 29.535 29.700 0.048 0.000 0.749 200 E HN 0.386 nan 8.360 nan 0.000 0.450 201 L N 0.580 121.844 121.223 0.067 0.000 2.083 201 L HA -0.184 4.156 4.340 0.000 0.000 0.209 201 L C 2.455 179.368 176.870 0.071 0.000 1.083 201 L CA 0.820 55.697 54.840 0.061 0.000 0.752 201 L CB -0.240 41.860 42.059 0.068 0.000 0.899 201 L HN 0.180 nan 8.230 nan 0.000 0.433 202 I N -1.029 119.603 120.570 0.102 0.000 2.286 202 I HA -0.230 3.940 4.170 0.000 0.000 0.245 202 I C 2.587 178.747 176.117 0.071 0.000 1.104 202 I CA 0.810 62.185 61.300 0.126 0.000 1.397 202 I CB -0.240 37.858 38.000 0.164 0.000 1.072 202 I HN 0.332 nan 8.210 nan 0.000 0.417 203 Q N 0.381 120.213 119.800 0.053 0.000 2.170 203 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 203 Q C 2.311 178.312 176.000 0.002 0.000 0.976 203 Q CA 1.934 57.753 55.803 0.026 0.000 0.858 203 Q CB -0.280 28.474 28.738 0.027 0.000 0.907 203 Q HN 0.570 nan 8.270 nan 0.000 0.433 204 S N -1.882 113.822 115.700 0.006 0.000 2.575 204 S HA 0.265 4.735 4.470 0.000 0.000 0.215 204 S C 1.262 175.844 174.600 -0.030 0.000 0.966 204 S CA 0.624 58.819 58.200 -0.008 0.000 0.911 204 S CB 0.747 63.950 63.200 0.005 0.000 0.780 204 S HN 0.427 nan 8.310 nan 0.000 0.514 205 G N 0.467 109.239 108.800 -0.048 0.000 2.192 205 G HA2 0.018 3.978 3.960 0.000 0.000 0.193 205 G HA3 0.018 3.978 3.960 0.000 0.000 0.193 205 G C 0.226 175.069 174.900 -0.094 0.000 0.999 205 G CA -0.301 44.740 45.100 -0.098 0.000 0.659 205 G HN 1.225 nan 8.290 nan 0.000 0.503 206 A N 0.260 123.061 122.820 -0.033 0.000 2.561 206 A HA 0.520 4.841 4.320 0.000 0.000 0.251 206 A C 1.163 178.748 177.584 0.002 0.000 1.062 206 A CA 1.467 53.500 52.037 -0.007 0.000 0.761 206 A CB 0.158 19.177 19.000 0.032 0.000 0.986 206 A HN 0.449 nan 8.150 nan 0.000 0.510 207 E N 1.806 121.991 120.200 -0.026 0.000 2.250 207 E HA 0.179 4.529 4.350 0.000 0.000 0.192 207 E C -0.003 176.661 176.600 0.107 0.000 0.986 207 E CA 0.784 57.195 56.400 0.017 0.000 0.849 207 E CB 0.158 29.824 29.700 -0.057 0.000 0.797 207 E HN 0.745 nan 8.360 nan 0.000 0.482 208 I N 1.283 121.863 120.570 0.016 0.000 2.608 208 I HA 0.342 4.512 4.170 0.000 0.000 0.295 208 I C -0.668 175.445 176.117 -0.007 0.000 1.049 208 I CA -1.249 60.034 61.300 -0.028 0.000 1.063 208 I CB 2.104 40.056 38.000 -0.081 0.000 1.248 208 I HN -0.093 nan 8.210 nan 0.000 0.424 209 I N 0.752 121.313 120.570 -0.015 0.000 2.441 209 I HA 0.605 4.775 4.170 0.000 0.000 0.295 209 I C -1.026 175.046 176.117 -0.076 0.000 0.994 209 I CA -0.477 60.804 61.300 -0.031 0.000 1.144 209 I CB 1.833 39.839 38.000 0.010 0.000 1.314 209 I HN 0.412 nan 8.210 nan 0.000 0.445 210 D N 6.296 126.636 120.400 -0.100 0.000 2.414 210 D HA 0.515 5.155 4.640 0.000 0.000 0.232 210 D C -0.903 175.306 176.300 -0.150 0.000 1.070 210 D CA -0.288 53.638 54.000 -0.122 0.000 0.839 210 D CB 1.132 41.853 40.800 -0.132 0.000 1.079 210 D HN 0.537 nan 8.370 nan 0.000 0.521 211 I N 3.291 123.767 120.570 -0.158 0.000 2.304 211 I HA 0.549 4.719 4.170 0.000 0.000 0.291 211 I C 0.889 176.902 176.117 -0.173 0.000 1.018 211 I CA -0.450 60.723 61.300 -0.210 0.000 1.260 211 I CB 1.880 39.750 38.000 -0.217 0.000 1.390 211 I HN 0.384 nan 8.210 nan 0.000 0.475 212 G N 3.426 112.120 108.800 -0.178 0.000 2.542 212 G HA2 0.624 4.584 3.960 0.000 0.000 0.311 212 G HA3 0.624 4.584 3.960 0.000 0.000 0.311 212 G C 0.011 174.835 174.900 -0.127 0.000 1.298 212 G CA -0.431 44.592 45.100 -0.129 0.000 0.973 212 G HN 0.688 nan 8.290 nan 0.000 0.487 213 A N 1.365 124.131 122.820 -0.091 0.000 2.343 213 A HA 0.434 4.754 4.320 0.000 0.000 0.223 213 A C 0.815 178.369 177.584 -0.051 0.000 1.214 213 A CA 0.209 52.200 52.037 -0.077 0.000 0.900 213 A CB 0.185 19.147 19.000 -0.063 0.000 0.942 213 A HN 0.578 nan 8.150 nan 0.000 0.507 214 E N -0.600 119.575 120.200 -0.043 0.000 2.292 214 E HA 0.491 4.841 4.350 0.000 0.000 0.258 214 E C -0.091 176.491 176.600 -0.030 0.000 1.115 214 E CA -0.251 56.131 56.400 -0.029 0.000 0.929 214 E CB 1.258 30.946 29.700 -0.021 0.000 1.161 214 E HN 0.234 nan 8.360 nan 0.000 0.453 215 S N -0.991 114.696 115.700 -0.021 0.000 2.993 215 S HA 0.595 5.065 4.470 0.000 0.000 0.281 215 S C -0.594 174.001 174.600 -0.009 0.000 1.033 215 S CA -0.286 57.904 58.200 -0.016 0.000 0.950 215 S CB 1.673 64.863 63.200 -0.017 0.000 1.349 215 S HN 0.446 nan 8.310 nan 0.000 0.652 222 P HA 0.052 nan 4.420 nan 0.000 0.269 222 P C -0.157 177.146 177.300 0.004 0.000 1.205 222 P CA -0.167 62.935 63.100 0.002 0.000 0.780 222 P CB 0.508 32.210 31.700 0.004 0.000 0.858 223 I N -2.103 118.471 120.570 0.007 0.000 2.740 223 I HA 0.479 4.649 4.170 0.000 0.000 0.303 223 I C 0.116 176.244 176.117 0.019 0.000 1.044 223 I CA -1.110 60.197 61.300 0.011 0.000 1.064 223 I CB 2.265 40.271 38.000 0.010 0.000 1.249 223 I HN 0.446 nan 8.210 nan 0.000 0.433 224 S N 4.129 119.844 115.700 0.024 0.000 2.593 224 S HA 0.316 4.786 4.470 0.000 0.000 0.269 224 S C 1.060 175.687 174.600 0.045 0.000 1.334 224 S CA -0.583 57.635 58.200 0.030 0.000 1.015 224 S CB 1.309 64.527 63.200 0.030 0.000 0.912 224 S HN 0.733 nan 8.310 nan 0.000 0.541 225 I N 1.003 121.599 120.570 0.044 0.000 2.145 225 I HA -0.261 3.909 4.170 0.000 0.000 0.244 225 I C 2.838 179.018 176.117 0.106 0.000 1.075 225 I CA 2.307 63.643 61.300 0.060 0.000 1.332 225 I CB -0.374 37.645 38.000 0.032 0.000 1.033 225 I HN 0.949 nan 8.210 nan 0.000 0.410 226 E N 0.734 120.987 120.200 0.089 0.000 2.150 226 E HA -0.226 4.124 4.350 0.000 0.000 0.193 226 E C 1.920 178.626 176.600 0.177 0.000 0.985 226 E CA 1.140 57.620 56.400 0.133 0.000 0.814 226 E CB 0.112 29.860 29.700 0.079 0.000 0.752 226 E HN 0.542 nan 8.360 nan 0.000 0.466 227 E N 0.465 120.731 120.200 0.110 0.000 2.060 227 E HA -0.152 4.198 4.350 0.000 0.000 0.189 227 E C 2.002 178.644 176.600 0.069 0.000 0.974 227 E CA 0.908 57.355 56.400 0.078 0.000 0.808 227 E CB -0.030 29.697 29.700 0.045 0.000 0.768 227 E HN 0.278 nan 8.360 nan 0.000 0.453 228 E N 0.561 120.806 120.200 0.074 0.000 2.058 228 E HA -0.240 4.110 4.350 0.000 0.000 0.194 228 E C 1.860 178.506 176.600 0.078 0.000 0.997 228 E CA 1.127 57.561 56.400 0.056 0.000 0.801 228 E CB -0.152 29.583 29.700 0.057 0.000 0.746 228 E HN 0.220 nan 8.360 nan 0.000 0.450 229 F N 1.922 121.883 119.950 0.019 0.000 2.095 229 F HA -0.235 4.293 4.527 0.000 0.000 0.298 229 F C 1.884 177.711 175.800 0.046 0.000 1.104 229 F CA 1.811 59.831 58.000 0.033 0.000 1.232 229 F CB -0.385 38.637 39.000 0.037 0.000 0.987 229 F HN 0.037 nan 8.300 nan 0.000 0.475 230 N N 0.926 119.568 118.700 -0.098 0.000 2.120 230 N HA -0.169 4.571 4.740 0.000 0.000 0.188 230 N C 1.771 177.171 175.510 -0.184 0.000 1.024 230 N CA 1.572 54.512 53.050 -0.184 0.000 0.852 230 N CB -0.392 38.114 38.487 0.031 0.000 1.003 230 N HN 0.409 nan 8.380 nan 0.000 0.424 231 K N 0.663 121.000 120.400 -0.105 0.000 2.026 231 K HA -0.026 4.294 4.320 0.000 0.000 0.208 231 K C 2.165 178.710 176.600 -0.091 0.000 1.048 231 K CA 0.826 57.068 56.287 -0.075 0.000 0.929 231 K CB -0.223 32.244 32.500 -0.056 0.000 0.713 231 K HN 0.104 nan 8.250 nan 0.000 0.439 232 L N 0.882 122.019 121.223 -0.143 0.000 2.017 232 L HA -0.228 4.113 4.340 0.000 0.000 0.208 232 L C 2.360 179.126 176.870 -0.173 0.000 1.073 232 L CA 1.380 56.143 54.840 -0.129 0.000 0.745 232 L CB -0.515 41.475 42.059 -0.116 0.000 0.894 232 L HN 0.293 nan 8.230 nan 0.000 0.432 233 N N -0.206 118.262 118.700 -0.386 0.000 2.120 233 N HA -0.216 4.524 4.740 0.000 0.000 0.188 233 N C 1.803 177.222 175.510 -0.152 0.000 1.024 233 N CA 1.165 54.001 53.050 -0.357 0.000 0.852 233 N CB 0.067 38.098 38.487 -0.759 0.000 1.003 233 N HN 0.136 nan 8.380 nan 0.000 0.424 234 E N -0.449 119.687 120.200 -0.107 0.000 2.118 234 E HA -0.193 4.158 4.350 0.000 0.000 0.195 234 E C 1.612 178.252 176.600 0.067 0.000 0.992 234 E CA 0.741 57.139 56.400 -0.003 0.000 0.804 234 E CB -0.402 29.303 29.700 0.008 0.000 0.741 234 E HN 0.518 nan 8.360 nan 0.000 0.458 235 F N 0.778 120.692 119.950 -0.061 0.000 2.187 235 F HA -0.028 4.499 4.527 0.000 0.000 0.295 235 F C 2.181 178.010 175.800 0.048 0.000 1.091 235 F CA 0.655 58.668 58.000 0.021 0.000 1.308 235 F CB -0.035 38.950 39.000 -0.025 0.000 1.030 235 F HN -0.099 nan 8.300 nan 0.000 0.487 236 L N 0.044 121.240 121.223 -0.044 0.000 2.083 236 L HA -0.187 4.153 4.340 0.000 0.000 0.209 236 L C 2.372 179.139 176.870 -0.172 0.000 1.083 236 L CA 1.179 55.873 54.840 -0.244 0.000 0.752 236 L CB -0.680 40.954 42.059 -0.708 0.000 0.899 236 L HN 0.146 nan 8.230 nan 0.000 0.433 237 E N -0.573 119.566 120.200 -0.102 0.000 2.106 237 E HA -0.240 4.110 4.350 0.000 0.000 0.192 237 E C 1.974 178.560 176.600 -0.023 0.000 0.984 237 E CA 1.227 57.634 56.400 0.012 0.000 0.806 237 E CB -0.202 29.537 29.700 0.065 0.000 0.750 237 E HN 0.510 nan 8.360 nan 0.000 0.458 238 Y N 0.805 121.008 120.300 -0.161 0.000 2.163 238 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 238 Y C 2.152 177.904 175.900 -0.246 0.000 1.136 238 Y CA 1.411 59.381 58.100 -0.216 0.000 1.147 238 Y CB -0.709 37.570 38.460 -0.301 0.000 0.987 238 Y HN -0.025 nan 8.280 nan 0.000 0.509 239 F N 1.343 120.907 119.950 -0.644 0.000 2.063 239 F HA -0.313 4.214 4.527 0.000 0.000 0.298 239 F C 2.313 177.860 175.800 -0.423 0.000 1.109 239 F CA 2.560 60.215 58.000 -0.576 0.000 1.212 239 F CB -0.358 38.419 39.000 -0.370 0.000 0.973 239 F HN -0.020 nan 8.300 nan 0.000 0.480 240 K N -0.112 120.198 120.400 -0.150 0.000 2.103 240 K HA -0.188 4.132 4.320 0.000 0.000 0.207 240 K C 2.248 178.692 176.600 -0.260 0.000 1.048 240 K CA 1.685 57.876 56.287 -0.161 0.000 0.930 240 K CB -0.431 32.059 32.500 -0.016 0.000 0.716 240 K HN 0.435 nan 8.250 nan 0.000 0.444 241 S N 0.487 116.014 115.700 -0.288 0.000 2.447 241 S HA -0.087 4.383 4.470 0.000 0.000 0.233 241 S C 1.677 176.073 174.600 -0.340 0.000 1.006 241 S CA 0.700 58.746 58.200 -0.257 0.000 0.957 241 S CB 0.061 63.141 63.200 -0.200 0.000 0.773 241 S HN 0.175 nan 8.310 nan 0.000 0.507 242 Q N 0.116 119.600 119.800 -0.527 0.000 2.356 242 Q HA 0.334 4.674 4.340 0.000 0.000 0.205 242 Q C 1.629 177.351 176.000 -0.464 0.000 0.901 242 Q CA -0.070 55.424 55.803 -0.513 0.000 0.938 242 Q CB -0.365 27.951 28.738 -0.704 0.000 1.081 242 Q HN 0.409 nan 8.270 nan 0.000 0.517 243 L N 0.851 121.783 121.223 -0.486 0.000 2.064 243 L HA -0.220 4.120 4.340 0.000 0.000 0.216 243 L C 1.954 178.637 176.870 -0.312 0.000 1.077 243 L CA 2.212 56.781 54.840 -0.452 0.000 0.766 243 L CB -0.751 41.103 42.059 -0.342 0.000 0.890 243 L HN 0.182 nan 8.230 nan 0.000 0.435 244 A N -1.907 120.771 122.820 -0.236 0.000 2.218 244 A HA 0.014 4.334 4.320 0.000 0.000 0.209 244 A C 1.719 179.219 177.584 -0.141 0.000 1.168 244 A CA 0.554 52.491 52.037 -0.166 0.000 0.804 244 A CB -0.367 18.557 19.000 -0.126 0.000 0.834 244 A HN 0.487 nan 8.150 nan 0.000 0.482 245 N N -0.229 118.368 118.700 -0.172 0.000 2.299 245 N HA 0.153 4.893 4.740 0.000 0.000 0.187 245 N C -0.066 175.371 175.510 -0.121 0.000 1.099 245 N CA 0.198 53.170 53.050 -0.130 0.000 0.867 245 N CB 0.175 38.580 38.487 -0.136 0.000 0.974 245 N HN 0.395 nan 8.380 nan 0.000 0.477 246 L N 2.443 123.563 121.223 -0.170 0.000 2.313 246 L HA 0.263 4.603 4.340 0.000 0.000 0.282 246 L C 1.894 178.724 176.870 -0.067 0.000 1.092 246 L CA -0.313 54.443 54.840 -0.141 0.000 0.831 246 L CB 0.877 42.785 42.059 -0.251 0.000 1.159 246 L HN 0.061 nan 8.230 nan 0.000 0.442 247 I N 1.408 121.979 120.570 0.001 0.000 2.567 247 I HA -0.124 4.046 4.170 0.000 0.000 0.257 247 I C 0.131 176.316 176.117 0.115 0.000 1.184 247 I CA 1.200 62.529 61.300 0.047 0.000 1.451 247 I CB -0.184 37.851 38.000 0.060 0.000 1.089 247 I HN 0.483 nan 8.210 nan 0.000 0.441 248 Y N 1.924 122.203 120.300 -0.036 0.000 2.399 248 Y HA 0.418 4.968 4.550 0.000 0.000 0.327 248 Y C -0.837 175.050 175.900 -0.022 0.000 1.111 248 Y CA -1.687 56.397 58.100 -0.026 0.000 1.047 248 Y CB 1.115 39.567 38.460 -0.014 0.000 1.259 248 Y HN -0.052 nan 8.280 nan 0.000 0.434 249 K N 8.974 128.926 120.400 -0.747 0.000 2.266 249 K HA 0.393 4.713 4.320 0.000 0.000 0.274 249 K C -2.756 173.327 176.600 -0.862 0.000 1.090 249 K CA -1.947 53.996 56.287 -0.572 0.000 0.925 249 K CB 0.686 32.989 32.500 -0.327 0.000 1.225 249 K HN 0.417 nan 8.250 nan 0.000 0.458 250 P HA 0.034 nan 4.420 nan 0.000 0.274 250 P C -0.143 177.120 177.300 -0.062 0.000 1.231 250 P CA -0.282 62.715 63.100 -0.172 0.000 0.790 250 P CB 0.788 32.583 31.700 0.159 0.000 0.951 251 L N 1.072 122.227 121.223 -0.113 0.000 2.514 251 L HA 0.114 4.454 4.340 0.000 0.000 0.280 251 L C 0.414 177.215 176.870 -0.114 0.000 1.223 251 L CA -0.098 54.611 54.840 -0.217 0.000 0.864 251 L CB -0.003 41.686 42.059 -0.617 0.000 1.118 251 L HN 0.128 nan 8.230 nan 0.000 0.494 252 V N 2.115 121.985 119.914 -0.073 0.000 2.448 252 V HA 0.296 4.416 4.120 0.000 0.000 0.295 252 V C 0.040 176.124 176.094 -0.016 0.000 1.025 252 V CA -0.372 61.866 62.300 -0.104 0.000 0.859 252 V CB 1.610 33.301 31.823 -0.220 0.000 0.988 252 V HN 0.795 nan 8.190 nan 0.000 0.431 253 S N 5.587 121.262 115.700 -0.041 0.000 2.454 253 S HA 0.694 5.164 4.470 0.000 0.000 0.306 253 S C -0.644 173.904 174.600 -0.087 0.000 1.100 253 S CA -0.643 57.527 58.200 -0.050 0.000 1.087 253 S CB 0.630 63.794 63.200 -0.059 0.000 1.019 253 S HN 0.459 nan 8.310 nan 0.000 0.480 254 I N 3.940 124.460 120.570 -0.084 0.000 2.385 254 I HA 0.377 4.547 4.170 0.000 0.000 0.294 254 I C 0.217 176.275 176.117 -0.098 0.000 0.988 254 I CA -0.613 60.636 61.300 -0.084 0.000 1.265 254 I CB 1.440 39.407 38.000 -0.054 0.000 1.388 254 I HN 0.666 nan 8.210 nan 0.000 0.480 255 D N 4.459 124.801 120.400 -0.098 0.000 2.454 255 D HA 0.323 4.963 4.640 0.000 0.000 0.225 255 D C -0.705 175.552 176.300 -0.071 0.000 1.081 255 D CA 0.178 54.119 54.000 -0.098 0.000 0.864 255 D CB 1.012 41.749 40.800 -0.104 0.000 1.040 255 D HN 0.581 nan 8.370 nan 0.000 0.517 256 T N 1.630 116.147 114.554 -0.061 0.000 2.982 256 T HA 0.278 4.628 4.350 0.000 0.000 0.321 256 T C 0.500 175.185 174.700 -0.024 0.000 1.229 256 T CA -0.682 61.400 62.100 -0.031 0.000 1.044 256 T CB 0.941 69.807 68.868 -0.004 0.000 1.184 256 T HN 0.447 nan 8.240 nan 0.000 0.477 257 R N 1.819 122.314 120.500 -0.008 0.000 2.359 257 R HA 0.433 4.773 4.340 0.000 0.000 0.231 257 R C -0.039 176.273 176.300 0.020 0.000 0.913 257 R CA -0.444 55.658 56.100 0.004 0.000 1.075 257 R CB 0.127 30.429 30.300 0.003 0.000 1.087 257 R HN 0.107 nan 8.270 nan 0.000 0.515 258 K N 1.150 121.563 120.400 0.023 0.000 2.265 258 K HA 0.133 4.454 4.320 0.000 0.000 0.267 258 K C 0.380 177.000 176.600 0.034 0.000 0.994 258 K CA -0.525 55.779 56.287 0.028 0.000 0.860 258 K CB 1.851 34.368 32.500 0.029 0.000 1.099 258 K HN -0.065 nan 8.250 nan 0.000 0.448 259 L N 3.244 124.485 121.223 0.030 0.000 2.043 259 L HA -0.211 4.129 4.340 0.000 0.000 0.212 259 L C 1.206 178.092 176.870 0.027 0.000 1.075 259 L CA 2.083 56.941 54.840 0.031 0.000 0.752 259 L CB -0.063 42.006 42.059 0.018 0.000 0.891 259 L HN 0.695 nan 8.230 nan 0.000 0.432 260 E N -0.802 119.409 120.200 0.019 0.000 2.072 260 E HA -0.173 4.177 4.350 0.000 0.000 0.191 260 E C 2.317 178.927 176.600 0.016 0.000 0.985 260 E CA 1.587 57.991 56.400 0.007 0.000 0.801 260 E CB -0.539 29.159 29.700 -0.003 0.000 0.750 260 E HN 0.537 nan 8.360 nan 0.000 0.452 261 V N -0.188 119.757 119.914 0.051 0.000 2.427 261 V HA -0.272 3.848 4.120 0.000 0.000 0.248 261 V C 1.872 178.029 176.094 0.106 0.000 1.051 261 V CA 1.625 63.991 62.300 0.110 0.000 1.048 261 V CB -0.367 31.539 31.823 0.139 0.000 0.666 261 V HN 0.236 nan 8.190 nan 0.000 0.456 262 M N -0.184 119.454 119.600 0.063 0.000 2.073 262 M HA -0.272 4.208 4.480 0.000 0.000 0.258 262 M C 2.494 178.806 176.300 0.021 0.000 1.070 262 M CA 2.813 58.138 55.300 0.042 0.000 1.103 262 M CB -0.622 32.004 32.600 0.043 0.000 1.321 262 M HN 0.419 nan 8.290 nan 0.000 0.405 263 Q N 0.207 120.023 119.800 0.026 0.000 2.030 263 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 263 Q C 2.072 178.077 176.000 0.008 0.000 0.986 263 Q CA 1.662 57.480 55.803 0.025 0.000 0.843 263 Q CB -0.129 28.624 28.738 0.024 0.000 0.904 263 Q HN 0.487 nan 8.270 nan 0.000 0.420 264 K N 0.055 120.449 120.400 -0.010 0.000 2.026 264 K HA -0.119 4.202 4.320 0.000 0.000 0.208 264 K C 2.028 178.717 176.600 0.149 0.000 1.048 264 K CA 0.964 57.217 56.287 -0.058 0.000 0.929 264 K CB -0.033 32.242 32.500 -0.376 0.000 0.713 264 K HN 0.159 nan 8.250 nan 0.000 0.439 265 I N 1.336 122.055 120.570 0.248 0.000 2.315 265 I HA -0.200 3.970 4.170 0.000 0.000 0.248 265 I C 2.204 178.414 176.117 0.154 0.000 1.117 265 I CA 1.339 62.826 61.300 0.312 0.000 1.404 265 I CB -0.774 37.369 38.000 0.237 0.000 1.071 265 I HN 0.182 nan 8.210 nan 0.000 0.419 266 L N 0.502 121.709 121.223 -0.027 0.000 2.093 266 L HA -0.142 4.198 4.340 0.000 0.000 0.208 266 L C 2.818 179.610 176.870 -0.130 0.000 1.085 266 L CA 1.113 55.803 54.840 -0.250 0.000 0.755 266 L CB -0.651 40.937 42.059 -0.784 0.000 0.904 266 L HN 0.158 nan 8.230 nan 0.000 0.435 267 A N 0.075 122.883 122.820 -0.019 0.000 1.892 267 A HA -0.241 4.080 4.320 0.000 0.000 0.218 267 A C 2.321 179.967 177.584 0.104 0.000 1.188 267 A CA 1.850 53.962 52.037 0.125 0.000 0.631 267 A CB -0.311 18.736 19.000 0.078 0.000 0.822 267 A HN 0.297 nan 8.150 nan 0.000 0.447 268 K N -2.160 118.220 120.400 -0.034 0.000 2.323 268 K HA 0.054 4.374 4.320 0.000 0.000 0.197 268 K C 0.291 176.564 176.600 -0.545 0.000 1.043 268 K CA 0.668 56.768 56.287 -0.311 0.000 0.997 268 K CB 0.191 32.412 32.500 -0.465 0.000 0.807 268 K HN 0.654 nan 8.250 nan 0.000 0.497 269 H N -1.097 117.987 119.070 0.023 0.000 3.124 269 H HA 0.051 4.608 4.556 0.000 0.000 0.250 269 H C 1.103 176.394 175.328 -0.062 0.000 1.184 269 H CA 0.025 56.052 56.048 -0.035 0.000 1.013 269 H CB 0.246 30.015 29.762 0.012 0.000 1.891 269 H HN 0.358 nan 8.280 nan 0.000 0.687 270 H N 0.753 119.874 119.070 0.085 0.000 2.456 270 H HA -0.104 4.452 4.556 0.000 0.000 0.296 270 H C 1.330 176.768 175.328 0.183 0.000 1.079 270 H CA 1.607 57.700 56.048 0.075 0.000 1.322 270 H CB -0.066 29.723 29.762 0.045 0.000 1.388 270 H HN 0.263 nan 8.280 nan 0.000 0.538 271 D N 1.692 121.841 120.400 -0.418 0.000 2.310 271 D HA -0.125 4.515 4.640 0.000 0.000 0.212 271 D C 1.552 177.841 176.300 -0.019 0.000 0.965 271 D CA 1.399 55.276 54.000 -0.205 0.000 0.879 271 D CB -0.160 40.447 40.800 -0.322 0.000 0.921 271 D HN 0.834 nan 8.370 nan 0.000 0.510 272 I N -2.916 117.731 120.570 0.128 0.000 4.081 272 I HA 0.325 4.495 4.170 0.000 0.000 0.333 272 I C 0.180 176.524 176.117 0.379 0.000 1.413 272 I CA -0.558 60.903 61.300 0.268 0.000 1.110 272 I CB 0.234 38.350 38.000 0.194 0.000 1.082 272 I HN -0.274 nan 8.210 nan 0.000 0.402 273 I N 0.690 121.476 120.570 0.359 0.000 2.385 273 I HA 0.184 4.354 4.170 0.000 0.000 0.294 273 I C 0.099 176.362 176.117 0.243 0.000 0.988 273 I CA -0.433 61.000 61.300 0.222 0.000 1.265 273 I CB 1.777 39.853 38.000 0.126 0.000 1.388 273 I HN 0.308 nan 8.210 nan 0.000 0.480 274 W N 7.352 128.521 121.300 -0.218 0.000 2.866 274 W HA 0.350 5.010 4.660 0.000 0.000 0.258 274 W C 0.065 176.454 176.519 -0.218 0.000 1.183 274 W CA -0.078 56.986 57.345 -0.468 0.000 1.451 274 W CB 0.697 29.735 29.460 -0.705 0.000 0.959 274 W HN 0.318 nan 8.180 nan 0.000 0.622 275 M N 1.190 120.710 119.600 -0.133 0.000 2.520 275 M HA 0.382 4.862 4.480 0.000 0.000 0.280 275 M C -2.092 174.118 176.300 -0.149 0.000 1.232 275 M CA -0.728 54.416 55.300 -0.261 0.000 0.892 275 M CB 1.660 34.058 32.600 -0.336 0.000 1.728 275 M HN -0.298 nan 8.290 nan 0.000 0.475 276 I N 3.194 123.665 120.570 -0.166 0.000 2.406 276 I HA 0.369 4.539 4.170 0.000 0.000 0.290 276 I C -0.970 174.958 176.117 -0.314 0.000 0.999 276 I CA -0.428 60.769 61.300 -0.172 0.000 1.124 276 I CB 1.257 39.206 38.000 -0.085 0.000 1.289 276 I HN 0.758 nan 8.210 nan 0.000 0.441 277 N N 4.314 122.859 118.700 -0.259 0.000 2.469 277 N HA 0.286 5.026 4.740 0.000 0.000 0.253 277 N C -1.283 174.077 175.510 -0.250 0.000 0.970 277 N CA -0.226 52.657 53.050 -0.278 0.000 0.940 277 N CB 0.857 39.226 38.487 -0.196 0.000 1.128 277 N HN 0.503 nan 8.380 nan 0.000 0.503 278 D N 2.686 122.893 120.400 -0.322 0.000 2.505 278 D HA 0.124 4.764 4.640 0.000 0.000 0.250 278 D C 0.101 176.342 176.300 -0.099 0.000 1.164 278 D CA -0.780 53.101 54.000 -0.199 0.000 0.870 278 D CB 1.238 41.906 40.800 -0.221 0.000 1.160 278 D HN 0.240 nan 8.370 nan 0.000 0.549 279 V N 1.187 121.072 119.914 -0.048 0.000 3.272 279 V HA 0.451 4.571 4.120 0.000 0.000 0.361 279 V C 0.056 176.164 176.094 0.022 0.000 1.288 279 V CA -0.062 62.234 62.300 -0.008 0.000 1.315 279 V CB -0.671 31.143 31.823 -0.015 0.000 1.235 279 V HN 0.447 nan 8.190 nan 0.000 0.465 280 E N 0.284 120.509 120.200 0.041 0.000 2.361 280 E HA 0.227 4.577 4.350 0.000 0.000 0.270 280 E C 0.296 176.942 176.600 0.078 0.000 0.911 280 E CA 0.040 56.472 56.400 0.052 0.000 0.818 280 E CB 1.798 31.518 29.700 0.033 0.000 1.332 280 E HN 0.627 nan 8.360 nan 0.000 0.402 281 C N 1.751 121.105 119.300 0.089 0.000 2.491 281 C HA 0.111 4.571 4.460 0.000 0.000 0.277 281 C C 1.134 176.150 174.990 0.045 0.000 1.455 281 C CA -0.562 58.503 59.018 0.078 0.000 1.758 281 C CB -1.046 26.739 27.740 0.075 0.000 1.745 281 C HN 0.538 nan 8.230 nan 0.000 0.558 282 N N 2.620 121.344 118.700 0.040 0.000 2.359 282 N HA -0.119 4.621 4.740 0.000 0.000 0.261 282 N C 0.081 175.600 175.510 0.015 0.000 1.267 282 N CA 1.027 54.090 53.050 0.022 0.000 0.864 282 N CB -0.302 38.198 38.487 0.020 0.000 1.063 282 N HN 0.595 nan 8.380 nan 0.000 0.474 283 N N 1.776 120.474 118.700 -0.004 0.000 2.829 283 N HA -0.228 4.512 4.740 0.000 0.000 0.250 283 N C 1.006 176.487 175.510 -0.049 0.000 1.090 283 N CA 0.753 53.789 53.050 -0.023 0.000 0.781 283 N CB -1.529 36.952 38.487 -0.010 0.000 1.124 283 N HN 0.693 nan 8.380 nan 0.000 0.559 284 I N 1.431 121.972 120.570 -0.049 0.000 2.113 284 I HA -0.334 3.837 4.170 0.000 0.000 0.242 284 I C 1.943 177.937 176.117 -0.205 0.000 1.057 284 I CA 2.216 63.461 61.300 -0.093 0.000 1.314 284 I CB -0.015 37.938 38.000 -0.078 0.000 1.022 284 I HN 0.206 nan 8.210 nan 0.000 0.408 285 E N 0.204 120.253 120.200 -0.252 0.000 2.070 285 E HA -0.301 4.050 4.350 0.000 0.000 0.197 285 E C 2.238 178.558 176.600 -0.467 0.000 1.004 285 E CA 2.007 58.078 56.400 -0.548 0.000 0.805 285 E CB -0.393 29.075 29.700 -0.386 0.000 0.744 285 E HN 0.652 nan 8.360 nan 0.000 0.451 286 Q N 0.295 119.955 119.800 -0.233 0.000 2.079 286 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 286 Q C 2.106 178.038 176.000 -0.113 0.000 0.974 286 Q CA 1.188 56.905 55.803 -0.144 0.000 0.840 286 Q CB -0.096 28.598 28.738 -0.074 0.000 0.898 286 Q HN 0.182 nan 8.270 nan 0.000 0.430 287 K N 0.593 120.933 120.400 -0.100 0.000 2.009 287 K HA -0.170 4.150 4.320 0.000 0.000 0.210 287 K C 2.155 178.678 176.600 -0.128 0.000 1.049 287 K CA 1.333 57.588 56.287 -0.053 0.000 0.929 287 K CB -0.287 32.219 32.500 0.010 0.000 0.714 287 K HN 0.151 nan 8.250 nan 0.000 0.440 288 A N 1.425 124.095 122.820 -0.250 0.000 1.940 288 A HA -0.249 4.071 4.320 0.000 0.000 0.219 288 A C 2.039 179.551 177.584 -0.121 0.000 1.176 288 A CA 1.485 53.370 52.037 -0.253 0.000 0.631 288 A CB -0.450 18.402 19.000 -0.248 0.000 0.814 288 A HN 0.347 nan 8.150 nan 0.000 0.446 289 Q N -1.371 118.358 119.800 -0.119 0.000 2.119 289 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 289 Q C 2.084 178.080 176.000 -0.006 0.000 0.972 289 Q CA 1.303 57.081 55.803 -0.041 0.000 0.847 289 Q CB -0.240 28.470 28.738 -0.047 0.000 0.903 289 Q HN 0.624 nan 8.270 nan 0.000 0.433 290 L N 0.330 121.564 121.223 0.020 0.000 2.005 290 L HA -0.145 4.195 4.340 0.000 0.000 0.207 290 L C 1.892 178.877 176.870 0.191 0.000 1.072 290 L CA 1.522 56.435 54.840 0.122 0.000 0.744 290 L CB -0.399 41.736 42.059 0.127 0.000 0.895 290 L HN 0.089 nan 8.230 nan 0.000 0.433 291 I N 0.439 121.078 120.570 0.115 0.000 2.226 291 I HA -0.214 3.956 4.170 0.000 0.000 0.245 291 I C 2.660 178.831 176.117 0.090 0.000 1.100 291 I CA 1.450 62.825 61.300 0.127 0.000 1.374 291 I CB -1.392 36.658 38.000 0.083 0.000 1.057 291 I HN 0.341 nan 8.210 nan 0.000 0.413 292 A N 0.291 123.126 122.820 0.026 0.000 1.873 292 A HA -0.330 3.990 4.320 0.000 0.000 0.218 292 A C 2.441 180.024 177.584 -0.002 0.000 1.193 292 A CA 2.366 54.407 52.037 0.006 0.000 0.629 292 A CB -0.813 18.183 19.000 -0.006 0.000 0.826 292 A HN 0.438 nan 8.150 nan 0.000 0.447 293 K N -2.073 118.309 120.400 -0.029 0.000 2.113 293 K HA -0.200 4.120 4.320 0.000 0.000 0.208 293 K C 1.334 177.805 176.600 -0.214 0.000 1.047 293 K CA 1.905 58.104 56.287 -0.146 0.000 0.928 293 K CB -0.297 32.067 32.500 -0.227 0.000 0.716 293 K HN 0.551 nan 8.250 nan 0.000 0.446 294 Y N 0.612 120.899 120.300 -0.022 0.000 2.457 294 Y HA 0.141 4.691 4.550 0.000 0.000 0.263 294 Y C 0.216 176.127 175.900 0.019 0.000 1.164 294 Y CA 0.232 58.320 58.100 -0.020 0.000 1.274 294 Y CB 0.027 38.490 38.460 0.005 0.000 1.097 294 Y HN 0.234 nan 8.280 nan 0.000 0.523 295 N N 1.275 120.049 118.700 0.124 0.000 2.738 295 N HA -0.194 4.546 4.740 0.000 0.000 0.249 295 N C -0.992 174.566 175.510 0.080 0.000 1.047 295 N CA 0.024 53.126 53.050 0.087 0.000 0.707 295 N CB -0.398 38.141 38.487 0.087 0.000 0.937 295 N HN 0.082 nan 8.380 nan 0.000 0.545 296 K N 0.756 121.193 120.400 0.061 0.000 2.211 296 K HA 0.409 4.730 4.320 0.000 0.000 0.237 296 K C 0.223 176.752 176.600 -0.120 0.000 1.002 296 K CA -0.627 55.634 56.287 -0.043 0.000 0.885 296 K CB 0.833 33.337 32.500 0.007 0.000 1.136 296 K HN 0.052 nan 8.250 nan 0.000 0.448 297 K N 1.029 121.235 120.400 -0.324 0.000 2.237 297 K HA 0.194 4.514 4.320 0.000 0.000 0.270 297 K C -0.421 176.142 176.600 -0.061 0.000 1.015 297 K CA -0.225 55.900 56.287 -0.271 0.000 0.949 297 K CB 0.274 32.385 32.500 -0.648 0.000 0.976 297 K HN 0.515 nan 8.250 nan 0.000 0.472 298 Y N 0.067 120.326 120.300 -0.070 0.000 2.462 298 Y HA 0.304 4.854 4.550 0.000 0.000 0.346 298 Y C -0.902 175.019 175.900 0.035 0.000 0.976 298 Y CA -0.902 57.180 58.100 -0.030 0.000 1.044 298 Y CB 1.651 40.104 38.460 -0.011 0.000 1.230 298 Y HN 0.204 nan 8.280 nan 0.000 0.455 299 V N 7.164 126.882 119.914 -0.326 0.000 2.357 299 V HA 0.358 4.478 4.120 0.000 0.000 0.284 299 V C -0.085 175.944 176.094 -0.107 0.000 1.018 299 V CA -0.850 61.374 62.300 -0.126 0.000 0.841 299 V CB 1.150 32.856 31.823 -0.194 0.000 0.991 299 V HN 0.613 nan 8.190 nan 0.000 0.437 300 I N 6.045 126.708 120.570 0.154 0.000 2.416 300 I HA 0.363 4.533 4.170 0.000 0.000 0.288 300 I C -0.202 176.029 176.117 0.190 0.000 1.051 300 I CA 0.171 61.595 61.300 0.207 0.000 1.375 300 I CB 0.695 38.838 38.000 0.239 0.000 1.407 300 I HN 0.439 nan 8.210 nan 0.000 0.516 301 I N 5.245 125.924 120.570 0.182 0.000 2.603 301 I HA 0.226 4.396 4.170 0.000 0.000 0.300 301 I C 0.247 176.555 176.117 0.319 0.000 1.017 301 I CA -0.800 60.610 61.300 0.183 0.000 1.098 301 I CB 1.799 39.838 38.000 0.064 0.000 1.279 301 I HN 0.543 nan 8.210 nan 0.000 0.437 302 H N 6.411 125.563 119.070 0.136 0.000 3.067 302 H HA 0.317 4.873 4.556 0.000 0.000 0.265 302 H C -1.134 174.078 175.328 -0.193 0.000 1.234 302 H CA 0.495 56.512 56.048 -0.051 0.000 1.452 302 H CB 0.368 30.067 29.762 -0.106 0.000 1.527 302 H HN 0.648 nan 8.280 nan 0.000 0.486 321 N N -0.042 118.662 118.700 0.006 0.000 2.409 321 N HA -0.031 4.709 4.740 0.000 0.000 0.179 321 N C 1.504 177.051 175.510 0.062 0.000 1.032 321 N CA 0.807 53.877 53.050 0.034 0.000 0.898 321 N CB 0.082 38.599 38.487 0.050 0.000 0.971 321 N HN 0.133 nan 8.380 nan 0.000 0.441 322 V N 0.171 120.099 119.914 0.022 0.000 2.439 322 V HA -0.344 3.776 4.120 0.000 0.000 0.253 322 V C 2.664 178.793 176.094 0.058 0.000 1.074 322 V CA 1.677 63.982 62.300 0.008 0.000 1.076 322 V CB -1.016 30.638 31.823 -0.282 0.000 0.664 322 V HN 0.594 nan 8.190 nan 0.000 0.461 323 C N 0.936 120.226 119.300 -0.017 0.000 2.367 323 C HA -0.261 4.199 4.460 0.000 0.000 0.276 323 C C 2.487 177.477 174.990 -0.000 0.000 1.195 323 C CA 2.042 61.027 59.018 -0.055 0.000 1.756 323 C CB -1.186 26.515 27.740 -0.064 0.000 2.046 323 C HN 0.653 nan 8.230 nan 0.000 0.453 324 D N -1.500 118.923 120.400 0.038 0.000 2.144 324 D HA -0.102 4.538 4.640 0.000 0.000 0.199 324 D C 1.762 178.107 176.300 0.076 0.000 0.984 324 D CA 1.515 55.540 54.000 0.041 0.000 0.834 324 D CB -0.666 40.160 40.800 0.043 0.000 0.955 324 D HN 0.795 nan 8.370 nan 0.000 0.465 325 Y N 1.206 121.537 120.300 0.051 0.000 2.053 325 Y HA -0.257 4.293 4.550 0.000 0.000 0.277 325 Y C 2.074 178.006 175.900 0.055 0.000 1.159 325 Y CA 1.668 59.809 58.100 0.068 0.000 1.125 325 Y CB -0.339 38.215 38.460 0.155 0.000 0.969 325 Y HN -0.068 nan 8.280 nan 0.000 0.492 326 I N 0.152 120.766 120.570 0.073 0.000 2.454 326 I HA -0.243 3.927 4.170 0.000 0.000 0.254 326 I C 2.321 178.380 176.117 -0.098 0.000 1.156 326 I CA 1.592 62.870 61.300 -0.037 0.000 1.433 326 I CB -0.360 37.667 38.000 0.045 0.000 1.082 326 I HN 0.336 nan 8.210 nan 0.000 0.432 327 E N 0.679 120.833 120.200 -0.077 0.000 2.072 327 E HA -0.290 4.061 4.350 0.000 0.000 0.191 327 E C 2.160 178.709 176.600 -0.084 0.000 0.985 327 E CA 1.291 57.647 56.400 -0.073 0.000 0.801 327 E CB -0.002 29.666 29.700 -0.053 0.000 0.750 327 E HN 0.493 nan 8.360 nan 0.000 0.452 328 Q N 0.664 120.399 119.800 -0.108 0.000 1.993 328 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 328 Q C 1.946 177.868 176.000 -0.130 0.000 0.984 328 Q CA 1.575 57.312 55.803 -0.110 0.000 0.837 328 Q CB -0.066 28.604 28.738 -0.113 0.000 0.902 328 Q HN 0.013 nan 8.270 nan 0.000 0.423 329 K N 0.716 120.988 120.400 -0.212 0.000 2.074 329 K HA -0.216 4.104 4.320 0.000 0.000 0.209 329 K C 2.186 178.730 176.600 -0.095 0.000 1.048 329 K CA 1.593 57.777 56.287 -0.173 0.000 0.926 329 K CB -0.277 32.080 32.500 -0.238 0.000 0.713 329 K HN 0.304 nan 8.250 nan 0.000 0.444 330 K N 0.996 121.348 120.400 -0.080 0.000 2.063 330 K HA -0.199 4.121 4.320 0.000 0.000 0.208 330 K C 1.968 178.541 176.600 -0.045 0.000 1.048 330 K CA 1.413 57.674 56.287 -0.042 0.000 0.928 330 K CB 0.156 32.634 32.500 -0.037 0.000 0.713 330 K HN 0.130 nan 8.250 nan 0.000 0.442 331 Q N 0.149 119.918 119.800 -0.052 0.000 2.187 331 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 331 Q C 2.196 178.173 176.000 -0.039 0.000 0.957 331 Q CA 0.751 56.527 55.803 -0.045 0.000 0.857 331 Q CB -0.162 28.549 28.738 -0.046 0.000 0.929 331 Q HN 0.294 nan 8.270 nan 0.000 0.453 332 I N 1.157 121.709 120.570 -0.030 0.000 2.127 332 I HA -0.289 3.881 4.170 0.000 0.000 0.241 332 I C 2.317 178.467 176.117 0.055 0.000 1.075 332 I CA 1.248 62.561 61.300 0.021 0.000 1.334 332 I CB -0.728 37.285 38.000 0.022 0.000 1.040 332 I HN 0.085 nan 8.210 nan 0.000 0.405 333 L N -0.653 120.555 121.223 -0.024 0.000 2.012 333 L HA -0.241 4.099 4.340 0.000 0.000 0.210 333 L C 2.488 179.340 176.870 -0.030 0.000 1.073 333 L CA 1.419 56.221 54.840 -0.064 0.000 0.748 333 L CB -0.943 41.027 42.059 -0.148 0.000 0.891 333 L HN 0.216 nan 8.230 nan 0.000 0.431 334 L N -0.104 121.097 121.223 -0.038 0.000 2.043 334 L HA -0.252 4.088 4.340 0.000 0.000 0.212 334 L C 2.755 179.593 176.870 -0.053 0.000 1.075 334 L CA 1.444 56.260 54.840 -0.040 0.000 0.752 334 L CB -0.779 41.255 42.059 -0.041 0.000 0.891 334 L HN 0.306 nan 8.230 nan 0.000 0.432 335 K N -0.050 120.307 120.400 -0.072 0.000 2.209 335 K HA -0.195 4.125 4.320 0.000 0.000 0.204 335 K C 1.465 177.906 176.600 -0.265 0.000 1.048 335 K CA 1.560 57.751 56.287 -0.160 0.000 0.940 335 K CB -0.023 32.365 32.500 -0.186 0.000 0.729 335 K HN 0.464 nan 8.250 nan 0.000 0.451 336 H N -2.042 116.986 119.070 -0.070 0.000 2.586 336 H HA 0.169 4.726 4.556 0.000 0.000 0.273 336 H C 0.657 175.946 175.328 -0.065 0.000 0.997 336 H CA 0.632 56.639 56.048 -0.069 0.000 1.177 336 H CB 1.187 30.900 29.762 -0.082 0.000 1.471 336 H HN 0.461 nan 8.280 nan 0.000 0.538 337 G N 0.767 109.573 108.800 0.010 0.000 2.151 337 G HA2 -0.190 3.770 3.960 0.000 0.000 0.140 337 G HA3 -0.190 3.770 3.960 0.000 0.000 0.140 337 G C -0.119 174.773 174.900 -0.014 0.000 1.020 337 G CA -0.083 45.012 45.100 -0.009 0.000 0.688 337 G HN 0.311 nan 8.290 nan 0.000 0.500 338 I N 1.065 121.623 120.570 -0.020 0.000 2.377 338 I HA 0.785 4.955 4.170 0.000 0.000 0.293 338 I C 0.474 176.577 176.117 -0.022 0.000 0.987 338 I CA -0.290 60.996 61.300 -0.023 0.000 1.185 338 I CB 1.390 39.367 38.000 -0.038 0.000 1.341 338 I HN 0.431 nan 8.210 nan 0.000 0.455 339 A N 5.924 128.735 122.820 -0.016 0.000 2.498 339 A HA 0.044 4.365 4.320 0.000 0.000 0.239 339 A C 1.112 178.684 177.584 -0.021 0.000 1.068 339 A CA 0.092 52.119 52.037 -0.016 0.000 0.766 339 A CB 0.310 19.305 19.000 -0.009 0.000 1.003 339 A HN 0.927 nan 8.150 nan 0.000 0.497 340 Q N 0.872 120.658 119.800 -0.024 0.000 2.226 340 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 340 Q C 1.483 177.454 176.000 -0.048 0.000 0.975 340 Q CA 2.197 57.982 55.803 -0.030 0.000 0.866 340 Q CB -0.140 28.581 28.738 -0.028 0.000 0.915 340 Q HN 0.906 nan 8.270 nan 0.000 0.440 341 Q N 0.061 119.833 119.800 -0.047 0.000 2.364 341 Q HA -0.078 4.262 4.340 0.000 0.000 0.207 341 Q C 0.752 176.693 176.000 -0.099 0.000 0.970 341 Q CA 1.472 57.233 55.803 -0.071 0.000 0.888 341 Q CB 0.001 28.719 28.738 -0.033 0.000 0.951 341 Q HN 0.512 nan 8.270 nan 0.000 0.469 342 N N -0.281 118.385 118.700 -0.057 0.000 2.336 342 N HA 0.163 4.903 4.740 0.000 0.000 0.189 342 N C -0.527 174.995 175.510 0.020 0.000 1.113 342 N CA -0.115 52.914 53.050 -0.035 0.000 0.858 342 N CB 0.515 38.987 38.487 -0.026 0.000 0.970 342 N HN 0.173 nan 8.380 nan 0.000 0.471 343 I N 1.181 121.736 120.570 -0.025 0.000 2.354 343 I HA 0.236 4.406 4.170 0.000 0.000 0.292 343 I C -0.922 175.177 176.117 -0.030 0.000 0.989 343 I CA -0.684 60.656 61.300 0.067 0.000 1.188 343 I CB 0.721 38.758 38.000 0.062 0.000 1.342 343 I HN -0.088 nan 8.210 nan 0.000 0.457 344 Y N 5.783 126.106 120.300 0.038 0.000 2.487 344 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 344 Y C -0.035 175.916 175.900 0.085 0.000 1.076 344 Y CA -0.793 57.312 58.100 0.008 0.000 1.115 344 Y CB 1.619 40.028 38.460 -0.085 0.000 1.235 344 Y HN 0.415 nan 8.280 nan 0.000 0.468 345 F N -0.212 119.827 119.950 0.148 0.000 2.556 345 F HA 0.787 5.314 4.527 0.000 0.000 0.327 345 F C -1.183 174.661 175.800 0.074 0.000 1.059 345 F CA -1.086 56.973 58.000 0.098 0.000 0.953 345 F CB 1.681 40.722 39.000 0.067 0.000 1.227 345 F HN 0.342 nan 8.300 nan 0.000 0.478 346 D N 2.184 122.688 120.400 0.173 0.000 2.964 346 D HA 0.312 4.952 4.640 0.000 0.000 0.234 346 D C 0.649 176.988 176.300 0.065 0.000 1.223 346 D CA -0.564 53.425 54.000 -0.019 0.000 0.889 346 D CB 1.518 42.284 40.800 -0.057 0.000 1.609 346 D HN 0.463 nan 8.370 nan 0.000 0.523 347 I N 2.593 123.091 120.570 -0.120 0.000 2.208 347 I HA 0.013 4.183 4.170 0.000 0.000 0.245 347 I C 1.548 177.482 176.117 -0.305 0.000 1.097 347 I CA 1.750 62.886 61.300 -0.272 0.000 1.363 347 I CB -1.488 36.099 38.000 -0.688 0.000 1.051 347 I HN 0.865 nan 8.210 nan 0.000 0.413 348 G N 1.414 109.978 108.800 -0.394 0.000 2.417 348 G HA2 -0.280 3.680 3.960 0.000 0.000 0.291 348 G HA3 -0.280 3.680 3.960 0.000 0.000 0.291 348 G C -0.008 174.815 174.900 -0.129 0.000 1.094 348 G CA -0.472 44.520 45.100 -0.181 0.000 1.146 348 G HN 0.303 nan 8.290 nan 0.000 0.519 349 F N 0.834 120.818 119.950 0.058 0.000 2.636 349 F HA 0.402 4.929 4.527 0.000 0.000 0.338 349 F C 1.551 177.374 175.800 0.038 0.000 1.305 349 F CA 1.042 59.069 58.000 0.047 0.000 1.138 349 F CB -0.015 39.015 39.000 0.050 0.000 1.579 349 F HN 0.723 nan 8.300 nan 0.000 0.679 364 N N 1.452 120.186 118.700 0.055 0.000 2.672 364 N HA 0.087 4.827 4.740 0.000 0.000 0.295 364 N C 0.474 176.033 175.510 0.082 0.000 1.924 364 N CA -0.248 52.835 53.050 0.055 0.000 0.851 364 N CB 0.426 38.936 38.487 0.038 0.000 1.281 364 N HN 0.050 nan 8.380 nan 0.000 0.494 365 I N 0.766 121.401 120.570 0.108 0.000 2.500 365 I HA 0.054 4.224 4.170 0.000 0.000 0.252 365 I C 1.606 177.814 176.117 0.151 0.000 1.142 365 I CA 0.485 61.879 61.300 0.156 0.000 1.451 365 I CB 0.138 38.239 38.000 0.168 0.000 1.093 365 I HN 0.221 nan 8.210 nan 0.000 0.430 366 I N 0.623 121.254 120.570 0.101 0.000 2.315 366 I HA -0.268 3.902 4.170 0.000 0.000 0.248 366 I C 2.296 178.457 176.117 0.073 0.000 1.117 366 I CA 0.961 62.313 61.300 0.087 0.000 1.404 366 I CB -0.344 37.690 38.000 0.057 0.000 1.071 366 I HN 0.223 nan 8.210 nan 0.000 0.419 367 E N 1.200 121.434 120.200 0.056 0.000 2.058 367 E HA -0.219 4.131 4.350 0.000 0.000 0.194 367 E C 2.296 178.910 176.600 0.024 0.000 0.997 367 E CA 1.480 57.900 56.400 0.033 0.000 0.801 367 E CB -0.176 29.538 29.700 0.024 0.000 0.746 367 E HN 0.536 nan 8.360 nan 0.000 0.450 368 I N 1.339 121.931 120.570 0.036 0.000 2.202 368 I HA -0.262 3.909 4.170 0.000 0.000 0.242 368 I C 2.720 178.801 176.117 -0.061 0.000 1.091 368 I CA 1.120 62.402 61.300 -0.029 0.000 1.368 368 I CB -0.368 37.623 38.000 -0.015 0.000 1.058 368 I HN 0.024 nan 8.210 nan 0.000 0.410 369 K N 1.686 122.172 120.400 0.142 0.000 2.044 369 K HA -0.218 4.102 4.320 0.000 0.000 0.210 369 K C 2.352 179.005 176.600 0.088 0.000 1.049 369 K CA 1.682 58.124 56.287 0.258 0.000 0.927 369 K CB -0.123 32.585 32.500 0.346 0.000 0.713 369 K HN 0.199 nan 8.250 nan 0.000 0.443 370 R N -0.105 120.431 120.500 0.059 0.000 2.096 370 R HA -0.059 4.281 4.340 0.000 0.000 0.235 370 R C 2.448 178.745 176.300 -0.005 0.000 1.127 370 R CA 1.281 57.398 56.100 0.028 0.000 0.968 370 R CB -0.171 30.144 30.300 0.026 0.000 0.861 370 R HN 0.185 nan 8.270 nan 0.000 0.440 371 R N 0.798 121.281 120.500 -0.029 0.000 2.075 371 R HA -0.059 4.281 4.340 0.000 0.000 0.232 371 R C 2.239 178.495 176.300 -0.074 0.000 1.126 371 R CA 1.134 57.204 56.100 -0.051 0.000 0.963 371 R CB -0.739 29.521 30.300 -0.065 0.000 0.858 371 R HN 0.301 nan 8.270 nan 0.000 0.435 372 L N 0.453 121.604 121.223 -0.119 0.000 2.313 372 L HA 0.014 4.355 4.340 0.000 0.000 0.214 372 L C 0.481 177.304 176.870 -0.078 0.000 1.119 372 L CA 0.544 55.283 54.840 -0.168 0.000 0.809 372 L CB -0.265 41.539 42.059 -0.424 0.000 0.933 372 L HN 0.281 nan 8.230 nan 0.000 0.449 373 E N -0.249 119.935 120.200 -0.028 0.000 3.413 373 E HA -0.201 4.149 4.350 0.000 0.000 0.300 373 E C -0.422 176.187 176.600 0.014 0.000 0.891 373 E CA 0.241 56.636 56.400 -0.007 0.000 1.050 373 E CB -1.189 28.498 29.700 -0.022 0.000 1.534 373 E HN 0.369 nan 8.360 nan 0.000 0.436 374 L N 0.324 121.593 121.223 0.076 0.000 2.409 374 L HA 0.441 4.781 4.340 0.000 0.000 0.262 374 L C 0.133 177.114 176.870 0.185 0.000 0.992 374 L CA -1.033 53.881 54.840 0.123 0.000 0.817 374 L CB 1.802 43.995 42.059 0.223 0.000 1.350 374 L HN -0.141 nan 8.230 nan 0.000 0.411 375 K N 1.468 121.821 120.400 -0.078 0.000 2.382 375 K HA 0.423 4.743 4.320 0.000 0.000 0.275 375 K C -0.163 176.324 176.600 -0.187 0.000 1.009 375 K CA -0.271 55.914 56.287 -0.171 0.000 0.970 375 K CB 0.890 33.078 32.500 -0.519 0.000 0.934 375 K HN 0.617 nan 8.250 nan 0.000 0.479 376 A N 3.862 126.559 122.820 -0.206 0.000 2.289 376 A HA 0.339 4.660 4.320 0.000 0.000 0.298 376 A C -0.609 176.840 177.584 -0.225 0.000 1.208 376 A CA -0.656 51.051 52.037 -0.551 0.000 0.845 376 A CB 0.244 19.039 19.000 -0.342 0.000 1.125 376 A HN 0.758 nan 8.150 nan 0.000 0.517 377 L N 3.847 124.886 121.223 -0.306 0.000 2.307 377 L HA 0.732 5.072 4.340 0.000 0.000 0.284 377 L C -1.289 175.488 176.870 -0.154 0.000 1.023 377 L CA -0.626 54.125 54.840 -0.147 0.000 0.810 377 L CB 1.651 43.627 42.059 -0.140 0.000 1.231 377 L HN 0.415 nan 8.230 nan 0.000 0.423 378 V N 4.004 123.897 119.914 -0.036 0.000 2.444 378 V HA 0.534 4.654 4.120 0.000 0.000 0.294 378 V C 0.413 176.597 176.094 0.149 0.000 1.022 378 V CA -0.396 61.946 62.300 0.070 0.000 0.850 378 V CB 1.610 33.531 31.823 0.164 0.000 0.992 378 V HN 0.889 nan 8.190 nan 0.000 0.426 379 G N 3.172 112.053 108.800 0.135 0.000 3.102 379 G HA2 0.366 4.326 3.960 0.000 0.000 0.345 379 G HA3 0.366 4.326 3.960 0.000 0.000 0.345 379 G C 0.448 175.509 174.900 0.269 0.000 1.200 379 G CA -0.265 44.897 45.100 0.104 0.000 1.163 379 G HN 0.946 nan 8.290 nan 0.000 0.465 380 H N -0.180 119.010 119.070 0.201 0.000 2.622 380 H HA 0.197 4.753 4.556 0.000 0.000 0.269 380 H C 0.751 176.147 175.328 0.113 0.000 0.977 380 H CA -0.120 56.033 56.048 0.175 0.000 1.179 380 H CB 0.200 30.018 29.762 0.093 0.000 1.458 380 H HN 0.315 nan 8.280 nan 0.000 0.531 381 S N 1.556 117.096 115.700 -0.268 0.000 2.525 381 S HA 0.074 4.544 4.470 0.000 0.000 0.285 381 S C 0.598 175.257 174.600 0.098 0.000 1.283 381 S CA -0.248 57.896 58.200 -0.094 0.000 1.072 381 S CB -0.130 63.082 63.200 0.020 0.000 0.867 381 S HN 0.639 nan 8.310 nan 0.000 0.492 382 R N 1.633 122.151 120.500 0.031 0.000 3.641 382 R HA -0.146 4.194 4.340 0.000 0.000 0.286 382 R C -0.795 175.501 176.300 -0.007 0.000 1.153 382 R CA 0.919 56.995 56.100 -0.041 0.000 0.775 382 R CB -1.623 28.541 30.300 -0.228 0.000 1.215 382 R HN 0.596 nan 8.270 nan 0.000 0.474 383 K N 0.390 120.807 120.400 0.028 0.000 2.347 383 K HA 0.182 4.502 4.320 0.000 0.000 0.262 383 K C -1.841 174.756 176.600 -0.005 0.000 1.052 383 K CA -1.972 54.331 56.287 0.026 0.000 0.946 383 K CB 1.498 34.035 32.500 0.062 0.000 1.220 383 K HN -0.196 nan 8.250 nan 0.000 0.450 384 P HA -0.255 nan 4.420 nan 0.000 0.219 384 P C 1.246 178.527 177.300 -0.032 0.000 1.146 384 P CA 1.222 64.310 63.100 -0.020 0.000 0.808 384 P CB 0.268 31.957 31.700 -0.018 0.000 0.779 385 S N -0.727 114.950 115.700 -0.038 0.000 2.335 385 S HA -0.125 4.346 4.470 0.000 0.000 0.216 385 S C 1.987 176.527 174.600 -0.099 0.000 1.032 385 S CA 1.671 59.838 58.200 -0.056 0.000 1.000 385 S CB -1.805 61.368 63.200 -0.045 0.000 0.928 385 S HN 0.002 nan 8.310 nan 0.000 0.434 386 V N 1.673 121.487 119.914 -0.167 0.000 2.594 386 V HA -0.030 4.091 4.120 0.000 0.000 0.253 386 V C 2.228 178.234 176.094 -0.147 0.000 1.069 386 V CA 1.092 63.237 62.300 -0.258 0.000 1.082 386 V CB -1.061 30.459 31.823 -0.504 0.000 0.680 386 V HN 0.323 nan 8.190 nan 0.000 0.469 387 L N 0.837 122.012 121.223 -0.080 0.000 2.554 387 L HA 0.359 4.700 4.340 0.000 0.000 0.226 387 L C 1.822 178.668 176.870 -0.040 0.000 1.137 387 L CA 0.970 55.787 54.840 -0.039 0.000 0.863 387 L CB -1.357 40.698 42.059 -0.007 0.000 0.985 387 L HN 0.512 nan 8.230 nan 0.000 0.451 388 G N 0.518 109.288 108.800 -0.051 0.000 2.366 388 G HA2 -0.272 3.688 3.960 0.000 0.000 0.299 388 G HA3 -0.272 3.688 3.960 0.000 0.000 0.299 388 G C 0.153 175.036 174.900 -0.028 0.000 1.020 388 G CA 0.482 45.558 45.100 -0.040 0.000 1.026 388 G HN 0.296 nan 8.290 nan 0.000 0.512 389 L N -0.343 120.865 121.223 -0.025 0.000 2.301 389 L HA 0.632 4.972 4.340 0.000 0.000 0.264 389 L C 1.374 178.233 176.870 -0.019 0.000 1.016 389 L CA -0.706 54.122 54.840 -0.019 0.000 0.821 389 L CB 1.731 43.780 42.059 -0.017 0.000 1.346 389 L HN 0.382 nan 8.230 nan 0.000 0.429 390 T N -2.320 112.224 114.554 -0.016 0.000 2.906 390 T HA -0.031 4.319 4.350 0.000 0.000 0.320 390 T C 0.624 175.314 174.700 -0.016 0.000 1.088 390 T CA -0.227 61.864 62.100 -0.015 0.000 1.120 390 T CB 0.824 69.684 68.868 -0.013 0.000 1.000 390 T HN 0.703 nan 8.240 nan 0.000 0.550 391 K N 0.214 120.605 120.400 -0.015 0.000 2.444 391 K HA 0.014 4.334 4.320 0.000 0.000 0.193 391 K C 0.892 177.482 176.600 -0.017 0.000 1.024 391 K CA 0.394 56.672 56.287 -0.016 0.000 1.077 391 K CB 0.097 32.590 32.500 -0.012 0.000 0.833 391 K HN 0.631 nan 8.250 nan 0.000 0.517 392 D N 0.391 120.782 120.400 -0.016 0.000 2.346 392 D HA -0.036 4.604 4.640 0.000 0.000 0.206 392 D C 0.073 176.361 176.300 -0.019 0.000 1.001 392 D CA 0.188 54.178 54.000 -0.017 0.000 0.871 392 D CB 0.357 41.148 40.800 -0.014 0.000 0.943 392 D HN 0.152 nan 8.370 nan 0.000 0.518 393 S N 2.430 118.119 115.700 -0.020 0.000 2.558 393 S HA 0.026 4.496 4.470 0.000 0.000 0.287 393 S C 0.416 175.000 174.600 -0.026 0.000 1.321 393 S CA -0.702 57.486 58.200 -0.020 0.000 1.048 393 S CB 0.379 63.568 63.200 -0.019 0.000 0.844 393 S HN 0.206 nan 8.310 nan 0.000 0.512 394 N N 1.936 120.621 118.700 -0.025 0.000 2.445 394 N HA 0.145 4.885 4.740 0.000 0.000 0.264 394 N C 1.248 176.736 175.510 -0.037 0.000 1.227 394 N CA -0.852 52.181 53.050 -0.029 0.000 0.963 394 N CB 0.050 38.523 38.487 -0.023 0.000 1.188 394 N HN 0.799 nan 8.380 nan 0.000 0.491 395 L N -3.030 118.166 121.223 -0.046 0.000 2.189 395 L HA -0.085 4.255 4.340 0.000 0.000 0.214 395 L C 1.756 178.600 176.870 -0.044 0.000 1.097 395 L CA 1.829 56.633 54.840 -0.060 0.000 0.764 395 L CB -0.666 41.352 42.059 -0.068 0.000 0.900 395 L HN 0.582 nan 8.230 nan 0.000 0.436 396 A N 0.514 123.316 122.820 -0.030 0.000 1.898 396 A HA -0.101 4.220 4.320 0.000 0.000 0.216 396 A C 2.247 179.822 177.584 -0.016 0.000 1.181 396 A CA 2.114 54.140 52.037 -0.019 0.000 0.620 396 A CB -0.906 18.085 19.000 -0.015 0.000 0.819 396 A HN 0.539 nan 8.150 nan 0.000 0.442 397 T N -0.017 114.527 114.554 -0.018 0.000 3.009 397 T HA 0.102 4.452 4.350 0.000 0.000 0.258 397 T C 1.769 176.462 174.700 -0.012 0.000 1.063 397 T CA 0.885 62.978 62.100 -0.013 0.000 1.139 397 T CB -0.238 68.623 68.868 -0.013 0.000 0.890 397 T HN 0.297 nan 8.240 nan 0.000 0.471 398 L N 1.200 122.410 121.223 -0.022 0.000 1.994 398 L HA -0.120 4.220 4.340 0.000 0.000 0.208 398 L C 2.415 179.279 176.870 -0.009 0.000 1.071 398 L CA 1.296 56.123 54.840 -0.022 0.000 0.745 398 L CB -0.495 41.535 42.059 -0.049 0.000 0.892 398 L HN 0.110 nan 8.230 nan 0.000 0.431 399 D N -0.700 119.691 120.400 -0.016 0.000 2.218 399 D HA -0.179 4.461 4.640 0.000 0.000 0.204 399 D C 2.206 178.516 176.300 0.017 0.000 0.976 399 D CA 0.848 54.849 54.000 0.002 0.000 0.853 399 D CB -0.085 40.713 40.800 -0.003 0.000 0.939 399 D HN 0.231 nan 8.370 nan 0.000 0.481 400 R N 0.634 121.140 120.500 0.010 0.000 2.061 400 R HA -0.045 4.295 4.340 0.000 0.000 0.230 400 R C 2.175 178.488 176.300 0.021 0.000 1.140 400 R CA 1.380 57.487 56.100 0.013 0.000 0.940 400 R CB -0.213 30.090 30.300 0.005 0.000 0.839 400 R HN 0.066 nan 8.270 nan 0.000 0.429 401 A N -0.215 122.616 122.820 0.019 0.000 1.948 401 A HA -0.197 4.123 4.320 0.000 0.000 0.220 401 A C 2.224 179.840 177.584 0.052 0.000 1.177 401 A CA 2.230 54.281 52.037 0.023 0.000 0.636 401 A CB -1.077 17.931 19.000 0.014 0.000 0.815 401 A HN 0.533 nan 8.150 nan 0.000 0.449 402 T N -1.151 113.450 114.554 0.078 0.000 2.777 402 T HA -0.116 4.234 4.350 0.000 0.000 0.266 402 T C 2.083 176.881 174.700 0.163 0.000 1.040 402 T CA 1.422 63.619 62.100 0.162 0.000 1.141 402 T CB -0.264 68.679 68.868 0.125 0.000 0.868 402 T HN 0.576 nan 8.240 nan 0.000 0.444 403 R N 0.743 121.299 120.500 0.093 0.000 2.091 403 R HA -0.099 4.242 4.340 0.000 0.000 0.238 403 R C 2.554 178.886 176.300 0.053 0.000 1.136 403 R CA 1.731 57.874 56.100 0.072 0.000 0.959 403 R CB -0.393 29.932 30.300 0.042 0.000 0.856 403 R HN 0.590 nan 8.270 nan 0.000 0.437 404 E N 0.892 121.114 120.200 0.037 0.000 2.085 404 E HA -0.232 4.118 4.350 0.000 0.000 0.194 404 E C 1.891 178.490 176.600 -0.000 0.000 0.994 404 E CA 1.244 57.653 56.400 0.015 0.000 0.801 404 E CB 0.015 29.720 29.700 0.008 0.000 0.743 404 E HN 0.145 nan 8.360 nan 0.000 0.453 405 L N 0.556 121.778 121.223 -0.003 0.000 2.179 405 L HA -0.013 4.328 4.340 0.000 0.000 0.208 405 L C 2.230 179.030 176.870 -0.117 0.000 1.096 405 L CA 1.477 56.271 54.840 -0.077 0.000 0.779 405 L CB -0.407 41.581 42.059 -0.119 0.000 0.922 405 L HN -0.019 nan 8.230 nan 0.000 0.443 406 S N -0.113 115.589 115.700 0.003 0.000 2.359 406 S HA -0.146 4.324 4.470 0.000 0.000 0.224 406 S C 1.929 176.536 174.600 0.011 0.000 1.035 406 S CA 1.061 59.295 58.200 0.057 0.000 1.018 406 S CB -0.305 63.007 63.200 0.187 0.000 0.876 406 S HN 0.418 nan 8.310 nan 0.000 0.448 407 R N 1.352 121.860 120.500 0.013 0.000 2.200 407 R HA -0.008 4.332 4.340 0.000 0.000 0.234 407 R C 2.129 178.423 176.300 -0.010 0.000 1.127 407 R CA 1.090 57.193 56.100 0.004 0.000 0.989 407 R CB -0.452 29.851 30.300 0.005 0.000 0.869 407 R HN 0.448 nan 8.270 nan 0.000 0.459 408 K N 0.636 121.019 120.400 -0.028 0.000 2.098 408 K HA 0.063 4.383 4.320 0.000 0.000 0.203 408 K C 2.015 178.593 176.600 -0.037 0.000 1.051 408 K CA 0.474 56.740 56.287 -0.034 0.000 0.957 408 K CB 0.061 32.532 32.500 -0.047 0.000 0.738 408 K HN 0.029 nan 8.250 nan 0.000 0.447 409 L N 0.864 122.052 121.223 -0.059 0.000 2.291 409 L HA -0.059 4.281 4.340 0.000 0.000 0.214 409 L C 1.980 178.844 176.870 -0.010 0.000 1.120 409 L CA 0.938 55.751 54.840 -0.045 0.000 0.799 409 L CB -0.252 41.758 42.059 -0.081 0.000 0.925 409 L HN 0.259 nan 8.230 nan 0.000 0.446 410 E N 0.500 120.697 120.200 -0.004 0.000 2.153 410 E HA -0.215 4.135 4.350 0.000 0.000 0.194 410 E C 1.992 178.597 176.600 0.008 0.000 0.988 410 E CA 1.014 57.419 56.400 0.008 0.000 0.811 410 E CB 0.087 29.793 29.700 0.010 0.000 0.746 410 E HN 0.441 nan 8.360 nan 0.000 0.466 411 K N 0.285 120.687 120.400 0.003 0.000 2.288 411 K HA -0.023 4.297 4.320 0.000 0.000 0.201 411 K C 1.706 178.311 176.600 0.009 0.000 1.048 411 K CA 0.626 56.916 56.287 0.006 0.000 0.956 411 K CB 0.134 32.636 32.500 0.002 0.000 0.746 411 K HN 0.155 nan 8.250 nan 0.000 0.461 412 L N 0.273 121.501 121.223 0.009 0.000 2.591 412 L HA 0.118 4.458 4.340 0.000 0.000 0.228 412 L C -0.465 176.418 176.870 0.021 0.000 1.133 412 L CA -0.108 54.741 54.840 0.015 0.000 0.880 412 L CB -0.348 41.721 42.059 0.015 0.000 1.033 412 L HN 0.109 nan 8.230 nan 0.000 0.450 413 D N 0.687 121.099 120.400 0.020 0.000 2.907 413 D HA -0.141 4.499 4.640 0.000 0.000 0.226 413 D C 0.173 176.490 176.300 0.028 0.000 1.141 413 D CA 0.574 54.588 54.000 0.024 0.000 0.779 413 D CB -0.808 40.007 40.800 0.024 0.000 1.095 413 D HN 0.100 nan 8.370 nan 0.000 0.430 414 I N 1.344 121.930 120.570 0.026 0.000 2.826 414 I HA -0.107 4.064 4.170 0.000 0.000 0.295 414 I C 1.911 178.050 176.117 0.037 0.000 1.213 414 I CA 0.504 61.819 61.300 0.025 0.000 1.436 414 I CB 0.197 38.210 38.000 0.022 0.000 1.348 414 I HN 0.029 nan 8.210 nan 0.000 0.570 415 D N 6.178 126.610 120.400 0.053 0.000 2.117 415 D HA -0.012 4.628 4.640 0.000 0.000 0.198 415 D C 0.597 176.961 176.300 0.106 0.000 0.982 415 D CA 1.566 55.630 54.000 0.106 0.000 0.828 415 D CB 0.530 41.441 40.800 0.185 0.000 0.967 415 D HN 0.411 nan 8.370 nan 0.000 0.464 416 I N 1.355 121.969 120.570 0.073 0.000 2.534 416 I HA 0.275 4.445 4.170 0.000 0.000 0.288 416 I C -0.485 175.639 176.117 0.012 0.000 1.077 416 I CA -0.866 60.443 61.300 0.015 0.000 1.051 416 I CB 2.716 40.677 38.000 -0.065 0.000 1.234 416 I HN -0.136 nan 8.210 nan 0.000 0.425 417 I N 2.945 123.533 120.570 0.031 0.000 2.404 417 I HA 0.625 4.795 4.170 0.000 0.000 0.293 417 I C -0.495 175.628 176.117 0.010 0.000 0.992 417 I CA -0.685 60.664 61.300 0.081 0.000 1.149 417 I CB 1.751 39.864 38.000 0.189 0.000 1.315 417 I HN 0.660 nan 8.210 nan 0.000 0.446 418 R N 6.879 127.359 120.500 -0.033 0.000 2.265 418 R HA 0.721 5.062 4.340 0.000 0.000 0.328 418 R C -1.280 174.891 176.300 -0.215 0.000 0.969 418 R CA -0.481 55.547 56.100 -0.120 0.000 0.832 418 R CB 1.481 31.707 30.300 -0.123 0.000 1.139 418 R HN 0.789 nan 8.270 nan 0.000 0.457 419 V N 1.197 120.982 119.914 -0.214 0.000 3.078 419 V HA 0.419 4.539 4.120 0.000 0.000 0.311 419 V C -0.221 175.734 176.094 -0.232 0.000 1.138 419 V CA -0.750 61.413 62.300 -0.229 0.000 1.007 419 V CB 2.025 33.767 31.823 -0.134 0.000 1.045 419 V HN 0.885 nan 8.190 nan 0.000 0.432 420 H N 0.537 119.552 119.070 -0.090 0.000 2.525 420 H HA 0.436 4.993 4.556 0.000 0.000 0.275 420 H C 0.500 175.804 175.328 -0.040 0.000 0.984 420 H CA 1.190 57.201 56.048 -0.061 0.000 1.264 420 H CB 0.383 30.111 29.762 -0.057 0.000 1.432 420 H HN 0.650 nan 8.280 nan 0.000 0.549 421 K N -0.034 120.412 120.400 0.076 0.000 2.498 421 K HA 0.398 4.719 4.320 0.000 0.000 0.254 421 K C -1.396 175.219 176.600 0.025 0.000 0.933 421 K CA -0.543 55.771 56.287 0.046 0.000 0.806 421 K CB 1.621 34.148 32.500 0.046 0.000 1.301 421 K HN -0.142 nan 8.250 nan 0.000 0.432 422 I N 0.000 120.581 120.570 0.018 0.000 2.984 422 I HA 0.000 4.170 4.170 0.000 0.000 0.288 422 I CA 0.000 61.308 61.300 0.013 0.000 1.566 422 I CB 0.000 38.001 38.000 0.001 0.000 1.214 422 I HN 0.000 nan 8.210 nan 0.000 0.494